N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C60H82F6N14O4 — CID 87130249

IUPACN-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)NC(=O)[C@H]1CCCC[C@H]1Nc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCC[C@@H]4C(=O)N4CCCC4)n3)cc2)CC1
InChIInChI=1S/C31H42F3N7O2.C29H40F3N7O2/c1-3-40-18-14-23(15-19-40)39(2)28(42)21-10-12-22(13-11-21)36-30-35-20-25(31(32,33)34)27(38-30)37-26-9-5-4-8-24(26)29(43)41-16-6-7-17-41;1-18(2)34-26(40)22-7-5-6-8-24(22)36-25-23(29(30,31)32)17-33-28(37-25)35-20-11-9-19(10-12-20)27(41)39(4)21-13-15-38(3)16-14-21/h10-13,20,23-24,26H,3-9,14-19H2,1-2H3,(H2,35,36,37,38);9-12,17-18,21-22,24H,5-8,13-16H2,1-4H3,(H,34,40)(H2,33,35,36,37)/t24-,26+;22-,24+/m00/s1
InChIKeyZMKIWOPEGDAWOD-DLCYKVFMSA-N
MW1177.40 g/mol
LogP10.29
Rot. Bonds16

About N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 87130249) has the molecular formula C60H82F6N14O4 and a molecular weight of 1177.40 g/mol. Its IUPAC name is N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID87130249
Molecular FormulaC60H82F6N14O4
Molecular Weight1177.40 g/mol
Exact Mass1176.65
IUPAC NameN-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)NC(=O)[C@H]1CCCC[C@H]1Nc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCC[C@@H]4C(=O)N4CCCC4)n3)cc2)CC1
InChIInChI=1S/C31H42F3N7O2.C29H40F3N7O2/c1-3-40-18-14-23(15-19-40)39(2)28(42)21-10-12-22(13-11-21)36-30-35-20-25(31(32,33)34)27(38-30)37-26-9-5-4-8-24(26)29(43)41-16-6-7-17-41;1-18(2)34-26(40)22-7-5-6-8-24(22)36-25-23(29(30,31)32)17-33-28(37-25)35-20-11-9-19(10-12-20)27(41)39(4)21-13-15-38(3)16-14-21/h10-13,20,23-24,26H,3-9,14-19H2,1-2H3,(H2,35,36,37,38);9-12,17-18,21-22,24H,5-8,13-16H2,1-4H3,(H,34,40)(H2,33,35,36,37)/t24-,26+;22-,24+/m00/s1
InChIKeyZMKIWOPEGDAWOD-DLCYKVFMSA-N
XLogP10.29
TPSA196.19 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.40
LogP ≤ 510.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 87130249) is N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CC(C)NC(=O)[C@H]1CCCC[C@H]1Nc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CCN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCC[C@@H]4C(=O)N4CCCC4)n3)cc2)CC1.
What is the InChIKey of N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZMKIWOPEGDAWOD-DLCYKVFMSA-N. The full InChI is InChI=1S/C31H42F3N7O2.C29H40F3N7O2/c1-3-40-18-14-23(15-19-40)39(2)28(42)21-10-12-22(13-11-21)36-30-35-20-25(31(32,33)34)27(38-30)37-26-9-5-4-8-24(26)29(43)41-16-6-7-17-41;1-18(2)34-26(40)22-7-5-6-8-24(22)36-25-23(29(30,31)32)17-33-28(37-25)35-20-11-9-19(10-12-20)27(41)39(4)21-13-15-38(3)16-14-21/h10-13,20,23-24,26H,3-9,14-19H2,1-2H3,(H2,35,36,37,38);9-12,17-18,21-22,24H,5-8,13-16H2,1-4H3,(H,34,40)(H2,33,35,36,37)/t24-,26+;22-,24+/m00/s1.
What are the key properties of N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 1177.40 g/mol, XLogP of 10.29, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 87130249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).