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

C31H39F3N6O4S — CID 58506238

IUPAC3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)N(C)C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C31H39F3N6O4S/c1-20-7-8-21(27(17-20)40(4)45(6,42)43)9-11-25-24(31(32,33)34)19-35-30(36-25)37-26-12-10-22(18-28(26)44-5)29(41)39(3)23-13-15-38(2)16-14-23/h7-8,10,12,17-19,23H,9,11,13-16H2,1-6H3,(H,35,36,37)
InChIKeyMODQFYCESQPOPS-UHFFFAOYSA-N
MW648.75 g/mol
LogP4.90
Rot. Bonds10

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

3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58506238) has the molecular formula C31H39F3N6O4S and a molecular weight of 648.75 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58506238
Molecular FormulaC31H39F3N6O4S
Molecular Weight648.75 g/mol
Exact Mass648.27
IUPAC Name3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)N(C)C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C31H39F3N6O4S/c1-20-7-8-21(27(17-20)40(4)45(6,42)43)9-11-25-24(31(32,33)34)19-35-30(36-25)37-26-12-10-22(18-28(26)44-5)29(41)39(3)23-13-15-38(2)16-14-23/h7-8,10,12,17-19,23H,9,11,13-16H2,1-6H3,(H,35,36,37)
InChIKeyMODQFYCESQPOPS-UHFFFAOYSA-N
XLogP4.90
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.75
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 58506238) is 3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)N(C)C2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is MODQFYCESQPOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O4S/c1-20-7-8-21(27(17-20)40(4)45(6,42)43)9-11-25-24(31(32,33)34)19-35-30(36-25)37-26-12-10-22(18-28(26)44-5)29(41)39(3)23-13-15-38(2)16-14-23/h7-8,10,12,17-19,23H,9,11,13-16H2,1-6H3,(H,35,36,37).
What are the key properties of 3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 648.75 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58506238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).