4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C40H48F3N7O2 — CID 58200945

IUPAC4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(C)Cc2ccccc2)n1
InChIInChI=1S/C40H48F3N7O2/c1-48-22-20-31(21-23-48)45-38(51)30-18-19-33(36(24-30)52-3)46-39-44-25-32(40(41,42)43)37(47-39)50(27-29-14-8-5-9-15-29)35-17-11-10-16-34(35)49(2)26-28-12-6-4-7-13-28/h4-9,12-15,18-19,24-25,31,34-35H,10-11,16-17,20-23,26-27H2,1-3H3,(H,45,51)(H,44,46,47)/t34-,35-/m1/s1
InChIKeyDRZLGXRLEHGNNI-VSJLXWSYSA-N
MW715.87 g/mol
LogP7.52
Rot. Bonds12

About 4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58200945) has the molecular formula C40H48F3N7O2 and a molecular weight of 715.87 g/mol. Its IUPAC name is 4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58200945
Molecular FormulaC40H48F3N7O2
Molecular Weight715.87 g/mol
Exact Mass715.38
IUPAC Name4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(C)Cc2ccccc2)n1
InChIInChI=1S/C40H48F3N7O2/c1-48-22-20-31(21-23-48)45-38(51)30-18-19-33(36(24-30)52-3)46-39-44-25-32(40(41,42)43)37(47-39)50(27-29-14-8-5-9-15-29)35-17-11-10-16-34(35)49(2)26-28-12-6-4-7-13-28/h4-9,12-15,18-19,24-25,31,34-35H,10-11,16-17,20-23,26-27H2,1-3H3,(H,45,51)(H,44,46,47)/t34-,35-/m1/s1
InChIKeyDRZLGXRLEHGNNI-VSJLXWSYSA-N
XLogP7.52
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.87
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58200945) is 4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(C)Cc2ccccc2)n1.
What is the InChIKey of 4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is DRZLGXRLEHGNNI-VSJLXWSYSA-N. The full InChI is InChI=1S/C40H48F3N7O2/c1-48-22-20-31(21-23-48)45-38(51)30-18-19-33(36(24-30)52-3)46-39-44-25-32(40(41,42)43)37(47-39)50(27-29-14-8-5-9-15-29)35-17-11-10-16-34(35)49(2)26-28-12-6-4-7-13-28/h4-9,12-15,18-19,24-25,31,34-35H,10-11,16-17,20-23,26-27H2,1-3H3,(H,45,51)(H,44,46,47)/t34-,35-/m1/s1.
What are the key properties of 4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 715.87 g/mol, XLogP of 7.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[benzyl-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58200945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).