N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C27H20ClF3N4O4S — CID 134225824

IUPACN-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1NC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H20ClF3N4O4S/c1-40(38,39)15-18-6-5-16(12-23(18)35-26(37)17-7-10-24(33-14-17)27(29,30)31)25(36)34-19-8-9-21(28)20(13-19)22-4-2-3-11-32-22/h2-14H,15H2,1H3,(H,34,36)(H,35,37)
InChIKeyVHWCFXGNALJJMP-UHFFFAOYSA-N
MW589.00 g/mol
LogP5.86
Rot. Bonds7

About N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 134225824) has the molecular formula C27H20ClF3N4O4S and a molecular weight of 589.00 g/mol. Its IUPAC name is N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID134225824
Molecular FormulaC27H20ClF3N4O4S
Molecular Weight589.00 g/mol
Exact Mass588.08
IUPAC NameN-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1NC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H20ClF3N4O4S/c1-40(38,39)15-18-6-5-16(12-23(18)35-26(37)17-7-10-24(33-14-17)27(29,30)31)25(36)34-19-8-9-21(28)20(13-19)22-4-2-3-11-32-22/h2-14H,15H2,1H3,(H,34,36)(H,35,37)
InChIKeyVHWCFXGNALJJMP-UHFFFAOYSA-N
XLogP5.86
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.00
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 134225824) is N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1NC(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is VHWCFXGNALJJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O4S/c1-40(38,39)15-18-6-5-16(12-23(18)35-26(37)17-7-10-24(33-14-17)27(29,30)31)25(36)34-19-8-9-21(28)20(13-19)22-4-2-3-11-32-22/h2-14H,15H2,1H3,(H,34,36)(H,35,37).
What are the key properties of N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 589.00 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 134225824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).