4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C100H139F9N20O6 — CID 158788862

IUPAC4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN(C)CC(C)(C)CNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CC(C5CCCC5)C4)n3)cc2)CC1.CN1CCC(NC(=O)[C@H]2CCC[C@H]2Cc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C35H47F3N6O2.C33H48F3N7O2.C32H44F3N7O2/c1-43-16-14-28(15-17-43)44(2)33(46)23-10-12-26(13-11-23)41-34-39-21-30(35(36,37)38)31(42-34)20-24-8-5-9-29(24)32(45)40-27-18-25(19-27)22-6-3-4-7-22;1-32(2,21-41(3)4)20-38-29(44)26-9-7-8-23(26)18-28-27(33(34,35)36)19-37-31(40-28)39-24-12-10-22(11-13-24)30(45)43(6)25-14-16-42(5)17-15-25;1-40-15-11-24(12-16-40)37-29(43)26-6-4-5-22(26)19-28-27(32(33,34)35)20-36-31(39-28)38-23-9-7-21(8-10-23)30(44)42(3)25-13-17-41(2)18-14-25/h10-13,21-22,24-25,27-29H,3-9,14-20H2,1-2H3,(H,40,45)(H,39,41,42);10-13,19,23,25-26H,7-9,14-18,20-21H2,1-6H3,(H,38,44)(H,37,39,40);7-10,20,22,24-26H,4-6,11-19H2,1-3H3,(H,37,43)(H,36,38,39)/t24-,25?,27?,29-;23-,26-;22-,26-/m000/s1
InChIKeyISAFUTFTLQSKLR-WGRAZVCYSA-N
MW1888.33 g/mol
LogP16.09
Rot. Bonds28

About 4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 158788862) has the molecular formula C100H139F9N20O6 and a molecular weight of 1888.33 g/mol. Its IUPAC name is 4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID158788862
Molecular FormulaC100H139F9N20O6
Molecular Weight1888.33 g/mol
Exact Mass1887.10
IUPAC Name4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN(C)CC(C)(C)CNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CC(C5CCCC5)C4)n3)cc2)CC1.CN1CCC(NC(=O)[C@H]2CCC[C@H]2Cc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C35H47F3N6O2.C33H48F3N7O2.C32H44F3N7O2/c1-43-16-14-28(15-17-43)44(2)33(46)23-10-12-26(13-11-23)41-34-39-21-30(35(36,37)38)31(42-34)20-24-8-5-9-29(24)32(45)40-27-18-25(19-27)22-6-3-4-7-22;1-32(2,21-41(3)4)20-38-29(44)26-9-7-8-23(26)18-28-27(33(34,35)36)19-37-31(40-28)39-24-12-10-22(11-13-24)30(45)43(6)25-14-16-42(5)17-15-25;1-40-15-11-24(12-16-40)37-29(43)26-6-4-5-22(26)19-28-27(32(33,34)35)20-36-31(39-28)38-23-9-7-21(8-10-23)30(44)42(3)25-13-17-41(2)18-14-25/h10-13,21-22,24-25,27-29H,3-9,14-20H2,1-2H3,(H,40,45)(H,39,41,42);10-13,19,23,25-26H,7-9,14-18,20-21H2,1-6H3,(H,38,44)(H,37,39,40);7-10,20,22,24-26H,4-6,11-19H2,1-3H3,(H,37,43)(H,36,38,39)/t24-,25?,27?,29-;23-,26-;22-,26-/m000/s1
InChIKeyISAFUTFTLQSKLR-WGRAZVCYSA-N
XLogP16.09
TPSA277.86 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001888.33
LogP ≤ 516.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

N-[4-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]phenyl]acetamide
CID 119099004
1-(4-acetylphenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777015
4-(dimethylamino)-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 40776973
trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-3-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464546
4-[[4-[[(1R,3S)-3-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 58464549
trans-(1S,2S)-2-[[2-[4-[3-(1-methylpiperidin-4-yl)propanoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464551
trans-(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464552
trans-(1S,2S)-N-methyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464555
N-[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]cyclobutanecarboxamide
CID 58464559
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(pyrrolidine-1-carbonyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58464564
trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464575
trans-(1S,2S)-2-[[2-[4-(4-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464577

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 158788862) is 4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CN(C)CC(C)(C)CNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CC(C5CCCC5)C4)n3)cc2)CC1.CN1CCC(NC(=O)[C@H]2CCC[C@H]2Cc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ISAFUTFTLQSKLR-WGRAZVCYSA-N. The full InChI is InChI=1S/C35H47F3N6O2.C33H48F3N7O2.C32H44F3N7O2/c1-43-16-14-28(15-17-43)44(2)33(46)23-10-12-26(13-11-23)41-34-39-21-30(35(36,37)38)31(42-34)20-24-8-5-9-29(24)32(45)40-27-18-25(19-27)22-6-3-4-7-22;1-32(2,21-41(3)4)20-38-29(44)26-9-7-8-23(26)18-28-27(33(34,35)36)19-37-31(40-28)39-24-12-10-22(11-13-24)30(45)43(6)25-14-16-42(5)17-15-25;1-40-15-11-24(12-16-40)37-29(43)26-6-4-5-22(26)19-28-27(32(33,34)35)20-36-31(39-28)38-23-9-7-21(8-10-23)30(44)42(3)25-13-17-41(2)18-14-25/h10-13,21-22,24-25,27-29H,3-9,14-20H2,1-2H3,(H,40,45)(H,39,41,42);10-13,19,23,25-26H,7-9,14-18,20-21H2,1-6H3,(H,38,44)(H,37,39,40);7-10,20,22,24-26H,4-6,11-19H2,1-3H3,(H,37,43)(H,36,38,39)/t24-,25?,27?,29-;23-,26-;22-,26-/m000/s1.
What are the key properties of 4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 1888.33 g/mol, XLogP of 16.09, 28 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1S,2S)-2-[(3-cyclopentylcyclobutyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158788862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).