N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide

C31H23ClF3N5O3S — CID 159047718

IUPACN-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CS(=O)(=O)c3cnccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C31H23ClF3N5O3S/c1-19-4-5-20(13-23(19)14-29-38-12-9-27(40-29)21-3-2-10-36-16-21)30(41)39-24-7-6-22(25(15-24)31(33,34)35)18-44(42,43)28-17-37-11-8-26(28)32/h2-13,15-17H,14,18H2,1H3,(H,39,41)
InChIKeyKMQROFMUILGOKO-UHFFFAOYSA-N
MW638.07 g/mol
LogP6.73
Rot. Bonds8

About N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide

N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide (PubChem CID 159047718) has the molecular formula C31H23ClF3N5O3S and a molecular weight of 638.07 g/mol. Its IUPAC name is N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
PubChem CID159047718
Molecular FormulaC31H23ClF3N5O3S
Molecular Weight638.07 g/mol
Exact Mass637.12
IUPAC NameN-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CS(=O)(=O)c3cnccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C31H23ClF3N5O3S/c1-19-4-5-20(13-23(19)14-29-38-12-9-27(40-29)21-3-2-10-36-16-21)30(41)39-24-7-6-22(25(15-24)31(33,34)35)18-44(42,43)28-17-37-11-8-26(28)32/h2-13,15-17H,14,18H2,1H3,(H,39,41)
InChIKeyKMQROFMUILGOKO-UHFFFAOYSA-N
XLogP6.73
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.07
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4,4-Dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169080995
6-[5-Chloro-2-[[5-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542190
4-[(4-chloro-3-pyridinyl)sulfonylamino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 59860409
N-[4-chloro-3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 16662654
N-[3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 16662965
N-[4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 16663098
N-[4-[(4-chloropyridin-3-yl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126565
N-[4-[(6-chloropyridin-3-yl)sulfonylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126566
4-methyl-N-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396465
3-(2-aminoquinazolin-6-yl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58829652
4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide
CID 59764538
6-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-fluoroisoindol-1-one
CID 67071313

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?
The IUPAC name of N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide (CID 159047718) is N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CS(=O)(=O)c3cnccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?
The InChIKey is KMQROFMUILGOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF3N5O3S/c1-19-4-5-20(13-23(19)14-29-38-12-9-27(40-29)21-3-2-10-36-16-21)30(41)39-24-7-6-22(25(15-24)31(33,34)35)18-44(42,43)28-17-37-11-8-26(28)32/h2-13,15-17H,14,18H2,1H3,(H,39,41).
What are the key properties of N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?
N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide has a molecular weight of 638.07 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 159047718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).