3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide

C34H38F3N7O4S — CID 46206681

IUPAC3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(c3ccccc3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C34H38F3N7O4S/c1-22-10-11-24(29(18-22)43(2)49(4,46)47)20-38-31-27(34(35,36)37)21-39-33(42-31)41-28-13-12-23(19-30(28)48-3)32(45)40-25-14-16-44(17-15-25)26-8-6-5-7-9-26/h5-13,18-19,21,25H,14-17,20H2,1-4H3,(H,40,45)(H2,38,39,41,42)
InChIKeyRTBJOUZEEUSAJR-UHFFFAOYSA-N
MW697.78 g/mol
LogP5.96
Rot. Bonds11

About 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide (PubChem CID 46206681) has the molecular formula C34H38F3N7O4S and a molecular weight of 697.78 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide
PubChem CID46206681
Molecular FormulaC34H38F3N7O4S
Molecular Weight697.78 g/mol
Exact Mass697.27
IUPAC Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(c3ccccc3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C34H38F3N7O4S/c1-22-10-11-24(29(18-22)43(2)49(4,46)47)20-38-31-27(34(35,36)37)21-39-33(42-31)41-28-13-12-23(19-30(28)48-3)32(45)40-25-14-16-44(17-15-25)26-8-6-5-7-9-26/h5-13,18-19,21,25H,14-17,20H2,1-4H3,(H,40,45)(H2,38,39,41,42)
InChIKeyRTBJOUZEEUSAJR-UHFFFAOYSA-N
XLogP5.96
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.78
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide?
The IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide (CID 46206681) is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(c3ccccc3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide?
The InChIKey is RTBJOUZEEUSAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O4S/c1-22-10-11-24(29(18-22)43(2)49(4,46)47)20-38-31-27(34(35,36)37)21-39-33(42-31)41-28-13-12-23(19-30(28)48-3)32(45)40-25-14-16-44(17-15-25)26-8-6-5-7-9-26/h5-13,18-19,21,25H,14-17,20H2,1-4H3,(H,40,45)(H2,38,39,41,42).
What are the key properties of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide?
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide has a molecular weight of 697.78 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46206681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).