N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide

C29H36F6N6O2 — CID 158215428

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCCC(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C29H36F6N6O2/c1-40-14-10-21(11-15-40)41(2)26(43)18-6-8-20(9-7-18)38-27-37-17-23(29(33,34)35)24(39-27)16-19-4-3-5-22(19)25(42)36-13-12-28(30,31)32/h6-9,17,19,21-22H,3-5,10-16H2,1-2H3,(H,36,42)(H,37,38,39)/t19-,22-/m0/s1
InChIKeyYBYFYFKTBJSHLP-UGKGYDQZSA-N
MW614.64 g/mol
LogP5.43
Rot. Bonds9

About N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide

N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 158215428) has the molecular formula C29H36F6N6O2 and a molecular weight of 614.64 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide
PubChem CID158215428
Molecular FormulaC29H36F6N6O2
Molecular Weight614.64 g/mol
Exact Mass614.28
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCCC(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C29H36F6N6O2/c1-40-14-10-21(11-15-40)41(2)26(43)18-6-8-20(9-7-18)38-27-37-17-23(29(33,34)35)24(39-27)16-19-4-3-5-22(19)25(42)36-13-12-28(30,31)32/h6-9,17,19,21-22H,3-5,10-16H2,1-2H3,(H,36,42)(H,37,38,39)/t19-,22-/m0/s1
InChIKeyYBYFYFKTBJSHLP-UGKGYDQZSA-N
XLogP5.43
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 157080121
4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159941767
4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159491664
4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 157179899
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 158788863
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157080122
4-[[4-[[(1S,2S)-2-(2,2-difluoroethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(ethylcarbamoyl)cyclohexyl]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-(piperidine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157343810
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-propan-2-yloxybenzamide
CID 158138707
4-[[5-bromo-4-[[(1S,2S)-2-[(1-methylcyclopropyl)carbamoyl]cyclopentyl]methyl]pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159817315
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide
CID 158138705
4-[[4-[[(1S,2S)-2-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide
CID 58464612
trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464674

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide (CID 158215428) is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCCC(F)(F)F)n3)cc2)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is YBYFYFKTBJSHLP-UGKGYDQZSA-N. The full InChI is InChI=1S/C29H36F6N6O2/c1-40-14-10-21(11-15-40)41(2)26(43)18-6-8-20(9-7-18)38-27-37-17-23(29(33,34)35)24(39-27)16-19-4-3-5-22(19)25(42)36-13-12-28(30,31)32/h6-9,17,19,21-22H,3-5,10-16H2,1-2H3,(H,36,42)(H,37,38,39)/t19-,22-/m0/s1.
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide?
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 614.64 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158215428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).