N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide

C32H36F3N7O3 — CID 58464686

IUPACN-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCCC[C@@H]4NC(=O)NC(=O)c4ccccc4)n3)cc2)CC1
InChIInChI=1S/C32H36F3N7O3/c1-41-15-17-42(18-16-41)29(44)22-11-13-24(14-12-22)37-30-36-20-25(32(33,34)35)27(38-30)19-23-9-5-6-10-26(23)39-31(45)40-28(43)21-7-3-2-4-8-21/h2-4,7-8,11-14,20,23,26H,5-6,9-10,15-19H2,1H3,(H,36,37,38)(H2,39,40,43,45)/t23-,26-/m0/s1
InChIKeyDRHSMYYSMQRPAZ-OZXSUGGESA-N
MW623.68 g/mol
LogP4.87
Rot. Bonds7

About N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide

N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide (PubChem CID 58464686) has the molecular formula C32H36F3N7O3 and a molecular weight of 623.68 g/mol. Its IUPAC name is N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide.

Molecular Properties

Compound NameN-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide
PubChem CID58464686
Molecular FormulaC32H36F3N7O3
Molecular Weight623.68 g/mol
Exact Mass623.28
IUPAC NameN-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCCC[C@@H]4NC(=O)NC(=O)c4ccccc4)n3)cc2)CC1
InChIInChI=1S/C32H36F3N7O3/c1-41-15-17-42(18-16-41)29(44)22-11-13-24(14-12-22)37-30-36-20-25(32(33,34)35)27(38-30)19-23-9-5-6-10-26(23)39-31(45)40-28(43)21-7-3-2-4-8-21/h2-4,7-8,11-14,20,23,26H,5-6,9-10,15-19H2,1H3,(H,36,37,38)(H2,39,40,43,45)/t23-,26-/m0/s1
InChIKeyDRHSMYYSMQRPAZ-OZXSUGGESA-N
XLogP4.87
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide with MolForge

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Related Compounds

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CID 11478363
Cgp-74588
CID 9869737
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
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N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
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CID 16118191
Aminopyrimidine amide, 18
CID 16118193
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CID 16118737
4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823586
2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
CID 24823590
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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide?
The IUPAC name of N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide (CID 58464686) is N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide.
What is the SMILES notation for N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide?
The canonical SMILES for N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide is CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCCC[C@@H]4NC(=O)NC(=O)c4ccccc4)n3)cc2)CC1.
What is the InChIKey of N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide?
The InChIKey is DRHSMYYSMQRPAZ-OZXSUGGESA-N. The full InChI is InChI=1S/C32H36F3N7O3/c1-41-15-17-42(18-16-41)29(44)22-11-13-24(14-12-22)37-30-36-20-25(32(33,34)35)27(38-30)19-23-9-5-6-10-26(23)39-31(45)40-28(43)21-7-3-2-4-8-21/h2-4,7-8,11-14,20,23,26H,5-6,9-10,15-19H2,1H3,(H,36,37,38)(H2,39,40,43,45)/t23-,26-/m0/s1.
What are the key properties of N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide?
N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide has a molecular weight of 623.68 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]carbamoyl]benzamide is sourced from PubChem (CID 58464686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).