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

C35H39F3N6O4S — CID 58506239

IUPAC3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(c3ccccc3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C35H39F3N6O4S/c1-23-10-11-24(31(20-23)43(2)49(4,46)47)12-14-29-28(35(36,37)38)22-39-34(41-29)42-30-15-13-25(21-32(30)48-3)33(45)40-26-16-18-44(19-17-26)27-8-6-5-7-9-27/h5-11,13,15,20-22,26H,12,14,16-19H2,1-4H3,(H,40,45)(H,39,41,42)
InChIKeyWPQMQNLNEQHCJJ-UHFFFAOYSA-N
MW696.80 g/mol
LogP6.14
Rot. Bonds11

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

3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide (PubChem CID 58506239) has the molecular formula C35H39F3N6O4S and a molecular weight of 696.80 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide
PubChem CID58506239
Molecular FormulaC35H39F3N6O4S
Molecular Weight696.80 g/mol
Exact Mass696.27
IUPAC Name3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(c3ccccc3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C35H39F3N6O4S/c1-23-10-11-24(31(20-23)43(2)49(4,46)47)12-14-29-28(35(36,37)38)22-39-34(41-29)42-30-15-13-25(21-32(30)48-3)33(45)40-26-16-18-44(19-17-26)27-8-6-5-7-9-27/h5-11,13,15,20-22,26H,12,14,16-19H2,1-4H3,(H,40,45)(H,39,41,42)
InChIKeyWPQMQNLNEQHCJJ-UHFFFAOYSA-N
XLogP6.14
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Pyridinyl pyrimidine 40
CID 11655925
2-[2-Ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 122705989
[3-Methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539094
N-[5-(ethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314165
N-[2-methyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314166
N-[2-methyl-5-[(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314167
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CID 76321453
N-[2-methyl-5-[[methyl(propyl)amino]methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328610
N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328612
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CID 76335933
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide?
The IUPAC name of 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide (CID 58506239) is 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-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(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide?
The InChIKey is WPQMQNLNEQHCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O4S/c1-23-10-11-24(31(20-23)43(2)49(4,46)47)12-14-29-28(35(36,37)38)22-39-34(41-29)42-30-15-13-25(21-32(30)48-3)33(45)40-26-16-18-44(19-17-26)27-8-6-5-7-9-27/h5-11,13,15,20-22,26H,12,14,16-19H2,1-4H3,(H,40,45)(H,39,41,42).
What are the key properties of 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide?
3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide has a molecular weight of 696.80 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-phenylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58506239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).