N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide

C22H15ClF6N2O3S — CID 86670815

IUPACN-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N(CC(F)(F)F)c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF6N2O3S/c1-35(33,34)15-9-13(8-14(10-15)22(27,28)29)20(32)31(12-21(24,25)26)19-11-30-7-6-17(19)16-4-2-3-5-18(16)23/h2-11H,12H2,1H3
InChIKeyXBEUIKOILVTSRR-UHFFFAOYSA-N
MW536.88 g/mol
LogP6.03
Rot. Bonds5

About N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide

N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide (PubChem CID 86670815) has the molecular formula C22H15ClF6N2O3S and a molecular weight of 536.88 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide
PubChem CID86670815
Molecular FormulaC22H15ClF6N2O3S
Molecular Weight536.88 g/mol
Exact Mass536.04
IUPAC NameN-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N(CC(F)(F)F)c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF6N2O3S/c1-35(33,34)15-9-13(8-14(10-15)22(27,28)29)20(32)31(12-21(24,25)26)19-11-30-7-6-17(19)16-4-2-3-5-18(16)23/h2-11H,12H2,1H3
InChIKeyXBEUIKOILVTSRR-UHFFFAOYSA-N
XLogP6.03
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-3-pyridinyl)-3-fluoro-4-[(4-fluorophenyl)methylsulfonyl]benzamide
CID 18378797
N-(4-chloro-3-(pyridin-2-yl)phenyl)-3-(methylsulfonyl)benzamide
CID 45485696
Cambridge id 6674142
CID 1117984
[4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 70685475
N-(6-chloro-3-pyridinyl)-3-fluoro-4-(4-fluorophenyl)sulfonylbenzamide
CID 70692536
3-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-N-methylbenzamide
CID 141754979
2-chloro-N-phenyl-5-[(3-pyridinylamino)sulfonyl]benzamide
CID 1217158
US10385022, Example 78
CID 60196805
N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-N-(2,2,2-trifluoro-ethyl)-3,5-bis-trifluoromethyl-benzamide
CID 60196999
N-(6-Chloro-4-o-tolyl-pyridin-3-yl)-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 60197100
N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-N-cyclopropylmethyl-3,5-bis-trifluoromethyl-benzamide
CID 60197694
4-Chloro-N-methyl-N-(4-o-tolyl-pyridin-3-yl)-3-trifluoromethyl-benzamide
CID 60197697

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide (CID 86670815) is N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide is CS(=O)(=O)c1cc(C(=O)N(CC(F)(F)F)c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is XBEUIKOILVTSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF6N2O3S/c1-35(33,34)15-9-13(8-14(10-15)22(27,28)29)20(32)31(12-21(24,25)26)19-11-30-7-6-17(19)16-4-2-3-5-18(16)23/h2-11H,12H2,1H3.
What are the key properties of N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide?
N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 536.88 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 86670815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).