N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide)

C121H165F12N23O8 — CID 158918309

IUPACN-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide)
SMILESCC(C)CC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CC(C)(C)N(C)C(C)(C)C3)cc2)ncc1C(F)(F)F.CC(C)NC(=O)[C@@H]1CCC[C@@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C34H48F3N5O2.3C29H39F3N6O2/c1-21(2)16-29(43)26-11-9-10-23(26)17-28-27(34(35,36)37)20-38-31(40-28)39-24-14-12-22(13-15-24)30(44)41(7)25-18-32(3,4)42(8)33(5,6)19-25;3*1-18(2)34-26(39)23-7-5-6-20(23)16-25-24(29(30,31)32)17-33-28(36-25)35-21-10-8-19(9-11-21)27(40)38(4)22-12-14-37(3)15-13-22/h12-15,20-21,23,25-26H,9-11,16-19H2,1-8H3,(H,38,39,40);3*8-11,17-18,20,22-23H,5-7,12-16H2,1-4H3,(H,34,39)(H,33,35,36)/t23-,26-;3*20-,23-/m0100/s1
InChIKeyJHMYGPHBRHERDW-MSSUTBLJSA-N
MW2297.78 g/mol
LogP22.20
Rot. Bonds33

About N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide)

N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide) (PubChem CID 158918309) has the molecular formula C121H165F12N23O8 and a molecular weight of 2297.78 g/mol. Its IUPAC name is N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide).

Molecular Properties

Compound NameN-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide)
PubChem CID158918309
Molecular FormulaC121H165F12N23O8
Molecular Weight2297.78 g/mol
Exact Mass2296.30
IUPAC NameN-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide)
SMILESCC(C)CC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CC(C)(C)N(C)C(C)(C)C3)cc2)ncc1C(F)(F)F.CC(C)NC(=O)[C@@H]1CCC[C@@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C34H48F3N5O2.3C29H39F3N6O2/c1-21(2)16-29(43)26-11-9-10-23(26)17-28-27(34(35,36)37)20-38-31(40-28)39-24-14-12-22(13-15-24)30(44)41(7)25-18-32(3,4)42(8)33(5,6)19-25;3*1-18(2)34-26(39)23-7-5-6-20(23)16-25-24(29(30,31)32)17-33-28(36-25)35-21-10-8-19(9-11-21)27(40)38(4)22-12-14-37(3)15-13-22/h12-15,20-21,23,25-26H,9-11,16-19H2,1-8H3,(H,38,39,40);3*8-11,17-18,20,22-23H,5-7,12-16H2,1-4H3,(H,34,39)(H,33,35,36)/t23-,26-;3*20-,23-/m0100/s1
InChIKeyJHMYGPHBRHERDW-MSSUTBLJSA-N
XLogP22.20
TPSA349.81 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002297.78
LogP ≤ 522.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide) with MolForge

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Related Compounds

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
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
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-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464577
4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 58464585
trans-(1S,2S)-2-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464587
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(4,4,4-trifluorobutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58464590
trans-(1S,2S)-2-[[2-[4-(2-piperidin-4-ylacetyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464597
2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58464600
trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464603
trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464604
N-methyl-4-[[4-[[(1S,2S)-2-(5-methylhexanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58464619

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide)?
The IUPAC name of N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide) (CID 158918309) is N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide).
What is the SMILES notation for N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide)?
The canonical SMILES for N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide) is CC(C)CC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CC(C)(C)N(C)C(C)(C)C3)cc2)ncc1C(F)(F)F.CC(C)NC(=O)[C@@H]1CCC[C@@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide)?
The InChIKey is JHMYGPHBRHERDW-MSSUTBLJSA-N. The full InChI is InChI=1S/C34H48F3N5O2.3C29H39F3N6O2/c1-21(2)16-29(43)26-11-9-10-23(26)17-28-27(34(35,36)37)20-38-31(40-28)39-24-14-12-22(13-15-24)30(44)41(7)25-18-32(3,4)42(8)33(5,6)19-25;3*1-18(2)34-26(39)23-7-5-6-20(23)16-25-24(29(30,31)32)17-33-28(36-25)35-21-10-8-19(9-11-21)27(40)38(4)22-12-14-37(3)15-13-22/h12-15,20-21,23,25-26H,9-11,16-19H2,1-8H3,(H,38,39,40);3*8-11,17-18,20,22-23H,5-7,12-16H2,1-4H3,(H,34,39)(H,33,35,36)/t23-,26-;3*20-,23-/m0100/s1.
What are the key properties of N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide)?
N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide) has a molecular weight of 2297.78 g/mol, XLogP of 22.20, 33 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[4-[[(1S,2S)-2-(3-methylbutanoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;bis(N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide) is sourced from PubChem (CID 158918309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).