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

C39H46F3N7O2 — CID 58201078

IUPAC4-[[4-[benzyl-[(1R,2R)-2-(benzylamino)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]2NCc2ccccc2)n1
InChIInChI=1S/C39H46F3N7O2/c1-48-21-19-30(20-22-48)45-37(50)29-17-18-33(35(23-29)51-2)46-38-44-25-31(39(40,41)42)36(47-38)49(26-28-13-7-4-8-14-28)34-16-10-9-15-32(34)43-24-27-11-5-3-6-12-27/h3-8,11-14,17-18,23,25,30,32,34,43H,9-10,15-16,19-22,24,26H2,1-2H3,(H,45,50)(H,44,46,47)/t32-,34-/m1/s1
InChIKeyGNIDHBRBVDBGAP-ZFEZZJPFSA-N
MW701.84 g/mol
LogP7.18
Rot. Bonds12

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

4-[[4-[benzyl-[(1R,2R)-2-(benzylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58201078) has the molecular formula C39H46F3N7O2 and a molecular weight of 701.84 g/mol. Its IUPAC name is 4-[[4-[benzyl-[(1R,2R)-2-(benzylamino)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-(benzylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58201078
Molecular FormulaC39H46F3N7O2
Molecular Weight701.84 g/mol
Exact Mass701.37
IUPAC Name4-[[4-[benzyl-[(1R,2R)-2-(benzylamino)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]2NCc2ccccc2)n1
InChIInChI=1S/C39H46F3N7O2/c1-48-21-19-30(20-22-48)45-37(50)29-17-18-33(35(23-29)51-2)46-38-44-25-31(39(40,41)42)36(47-38)49(26-28-13-7-4-8-14-28)34-16-10-9-15-32(34)43-24-27-11-5-3-6-12-27/h3-8,11-14,17-18,23,25,30,32,34,43H,9-10,15-16,19-22,24,26H2,1-2H3,(H,45,50)(H,44,46,47)/t32-,34-/m1/s1
InChIKeyGNIDHBRBVDBGAP-ZFEZZJPFSA-N
XLogP7.18
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.84
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[benzyl-[(1R,2R)-2-(benzylamino)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-(benzylamino)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-(benzylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58201078) is 4-[[4-[benzyl-[(1R,2R)-2-(benzylamino)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-(benzylamino)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-(benzylamino)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]2NCc2ccccc2)n1.
What is the InChIKey of 4-[[4-[benzyl-[(1R,2R)-2-(benzylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is GNIDHBRBVDBGAP-ZFEZZJPFSA-N. The full InChI is InChI=1S/C39H46F3N7O2/c1-48-21-19-30(20-22-48)45-37(50)29-17-18-33(35(23-29)51-2)46-38-44-25-31(39(40,41)42)36(47-38)49(26-28-13-7-4-8-14-28)34-16-10-9-15-32(34)43-24-27-11-5-3-6-12-27/h3-8,11-14,17-18,23,25,30,32,34,43H,9-10,15-16,19-22,24,26H2,1-2H3,(H,45,50)(H,44,46,47)/t32-,34-/m1/s1.
What are the key properties of 4-[[4-[benzyl-[(1R,2R)-2-(benzylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[benzyl-[(1R,2R)-2-(benzylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 701.84 g/mol, XLogP of 7.18, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[benzyl-[(1R,2R)-2-(benzylamino)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58201078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).