N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C40H32Cl2F3N5O4S — CID 123224550

IUPACN-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2Cl)nc1.Cc1ccc(-c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3)ccc2Cl)nc1
InChIInChI=1S/C20H15ClF3N3O.C20H17ClN2O3S/c1-11-3-7-17(25-10-11)15-9-13(4-6-16(15)21)27-19(28)14-5-8-18(20(22,23)24)26-12(14)2;1-13-3-10-19(22-12-13)17-11-15(6-9-18(17)21)23-20(24)14-4-7-16(8-5-14)27(2,25)26/h3-10H,1-2H3,(H,27,28);3-12H,1-2H3,(H,23,24)
InChIKeyZWPOYOOKEKQZEJ-UHFFFAOYSA-N
MW806.69 g/mol
LogP10.05
Rot. Bonds7

About N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 123224550) has the molecular formula C40H32Cl2F3N5O4S and a molecular weight of 806.69 g/mol. Its IUPAC name is N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID123224550
Molecular FormulaC40H32Cl2F3N5O4S
Molecular Weight806.69 g/mol
Exact Mass805.15
IUPAC NameN-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ccc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2Cl)nc1.Cc1ccc(-c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3)ccc2Cl)nc1
InChIInChI=1S/C20H15ClF3N3O.C20H17ClN2O3S/c1-11-3-7-17(25-10-11)15-9-13(4-6-16(15)21)27-19(28)14-5-8-18(20(22,23)24)26-12(14)2;1-13-3-10-19(22-12-13)17-11-15(6-9-18(17)21)23-20(24)14-4-7-16(8-5-14)27(2,25)26/h3-10H,1-2H3,(H,27,28);3-12H,1-2H3,(H,23,24)
InChIKeyZWPOYOOKEKQZEJ-UHFFFAOYSA-N
XLogP10.05
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.69
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

Vismodegib
CID 24776445
N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide
CID 44626324
N-(4-chloro-3-(pyridin-2-yl)phenyl)-3-(methylsulfonyl)benzamide
CID 45485696
N-(1-benzylpiperidin-4-yl)-6-chloro-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44536253
Vismodegib-d4
CID 141333710
2-chloro-N-(4-chloro-2,6-dideuterio-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
CID 145961800
2-chloro-N-[4-chloro-2,6-dideuterio-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide
CID 145963195
N-[2-(benzenesulfonyl)ethyl]-6-(4-chlorophenyl)-5-pyridin-4-ylpyridine-3-carboxamide
CID 172435860
N-[3-[5-(aminomethyl)-2-pyridinyl]-4-chlorophenyl]-2-chloro-4-methylsulfonylbenzamide
CID 172445988
N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 24742158
N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(4-fluorophenyl)pyridine-3-carboxamide
CID 24742659
N-(4-chloro-3-pyridin-2-ylphenyl)-2-(3-fluorophenyl)-4-methylsulfonylbenzamide
CID 50914598

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 123224550) is N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1ccc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2Cl)nc1.Cc1ccc(-c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3)ccc2Cl)nc1.
What is the InChIKey of N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is ZWPOYOOKEKQZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O.C20H17ClN2O3S/c1-11-3-7-17(25-10-11)15-9-13(4-6-16(15)21)27-19(28)14-5-8-18(20(22,23)24)26-12(14)2;1-13-3-10-19(22-12-13)17-11-15(6-9-18(17)21)23-20(24)14-4-7-16(8-5-14)27(2,25)26/h3-10H,1-2H3,(H,27,28);3-12H,1-2H3,(H,23,24).
What are the key properties of N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 806.69 g/mol, XLogP of 10.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide;N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 123224550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).