4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide

C33H40ClF3N6O5S — CID 58506339

About 4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide

4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide (PubChem CID 58506339) has the molecular formula C33H40ClF3N6O5S and a molecular weight of 725.23 g/mol. Its IUPAC name is 4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
• PubChem CID: 58506339
• Molecular Formula: C33H40ClF3N6O5S
• Molecular Weight: 725.23 g/mol
• Exact Mass: 724.24
• IUPAC Name: 4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
• SMILES: COc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(Cl)cc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C33H40ClF3N6O5S/c1-42(49(3,45)46)29-19-23(34)7-4-21(29)5-12-27-26(33(35,36)37)20-38-32(40-27)41-28-13-6-22(18-30(28)47-2)31(44)39-24-8-10-25(11-9-24)43-14-16-48-17-15-43/h4,6-7,13,18-20,24-25H,5,8-12,14-17H2,1-3H3,(H,39,44)(H,38,40,41)
• InChIKey: BRAIPFRGVVUPBL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.23
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide?

The IUPAC name of 4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide (CID 58506339) is 4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide.

What is the SMILES notation for 4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide?

The canonical SMILES for 4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide is COc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(Cl)cc2N(C)S(C)(=O)=O)n1.

What is the InChIKey of 4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide?

The InChIKey is BRAIPFRGVVUPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClF3N6O5S/c1-42(49(3,45)46)29-19-23(34)7-4-21(29)5-12-27-26(33(35,36)37)20-38-32(40-27)41-28-13-6-22(18-30(28)47-2)31(44)39-24-8-10-25(11-9-24)43-14-16-48-17-15-43/h4,6-7,13,18-20,24-25H,5,8-12,14-17H2,1-3H3,(H,39,44)(H,38,40,41).

What are the key properties of 4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide?

4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide has a molecular weight of 725.23 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide is sourced from PubChem (CID 58506339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).