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

C28H39F3N6O4S — CID 58200963

IUPAC2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCCC[C@H]3N(C)S(C)(=O)=O)n2)ccc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C28H39F3N6O4S/c1-36-13-11-19(12-14-36)33-26(38)21-10-9-20(16-25(21)41-3)34-27-32-17-22(28(29,30)31)23(35-27)15-18-7-5-6-8-24(18)37(2)42(4,39)40/h9-10,16-19,24H,5-8,11-15H2,1-4H3,(H,33,38)(H,32,34,35)/t18-,24+/m0/s1
InChIKeyQQSWBULXJBYYSQ-MHECFPHRSA-N
MW612.72 g/mol
LogP4.06
Rot. Bonds9

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

2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58200963) has the molecular formula C28H39F3N6O4S and a molecular weight of 612.72 g/mol. Its IUPAC name is 2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58200963
Molecular FormulaC28H39F3N6O4S
Molecular Weight612.72 g/mol
Exact Mass612.27
IUPAC Name2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCCC[C@H]3N(C)S(C)(=O)=O)n2)ccc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C28H39F3N6O4S/c1-36-13-11-19(12-14-36)33-26(38)21-10-9-20(16-25(21)41-3)34-27-32-17-22(28(29,30)31)23(35-27)15-18-7-5-6-8-24(18)37(2)42(4,39)40/h9-10,16-19,24H,5-8,11-15H2,1-4H3,(H,33,38)(H,32,34,35)/t18-,24+/m0/s1
InChIKeyQQSWBULXJBYYSQ-MHECFPHRSA-N
XLogP4.06
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.72
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 58200963) is 2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCCC[C@H]3N(C)S(C)(=O)=O)n2)ccc1C(=O)NC1CCN(C)CC1.
What is the InChIKey of 2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is QQSWBULXJBYYSQ-MHECFPHRSA-N. The full InChI is InChI=1S/C28H39F3N6O4S/c1-36-13-11-19(12-14-36)33-26(38)21-10-9-20(16-25(21)41-3)34-27-32-17-22(28(29,30)31)23(35-27)15-18-7-5-6-8-24(18)37(2)42(4,39)40/h9-10,16-19,24H,5-8,11-15H2,1-4H3,(H,33,38)(H,32,34,35)/t18-,24+/m0/s1.
What are the key properties of 2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 612.72 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58200963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).