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

C28H22ClF3N4O4S — CID 58614781

IUPACN-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)ccc1CS(C)(=O)=O
InChIInChI=1S/C28H22ClF3N4O4S/c1-16-20(9-11-25(34-16)28(30,31)32)27(38)36-24-13-17(6-7-18(24)15-41(2,39)40)26(37)35-19-8-10-22(29)21(14-19)23-5-3-4-12-33-23/h3-14H,15H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyBEEHIJSXFZBSAT-UHFFFAOYSA-N
MW603.02 g/mol
LogP6.17
Rot. Bonds7

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

N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 58614781) has the molecular formula C28H22ClF3N4O4S and a molecular weight of 603.02 g/mol. Its IUPAC name is N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID58614781
Molecular FormulaC28H22ClF3N4O4S
Molecular Weight603.02 g/mol
Exact Mass602.10
IUPAC NameN-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)ccc1CS(C)(=O)=O
InChIInChI=1S/C28H22ClF3N4O4S/c1-16-20(9-11-25(34-16)28(30,31)32)27(38)36-24-13-17(6-7-18(24)15-41(2,39)40)26(37)35-19-8-10-22(29)21(14-19)23-5-3-4-12-33-23/h3-14H,15H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyBEEHIJSXFZBSAT-UHFFFAOYSA-N
XLogP6.17
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.02
LogP ≤ 56.17
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]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 58614781) is N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)ccc1CS(C)(=O)=O.
What is the InChIKey of N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BEEHIJSXFZBSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N4O4S/c1-16-20(9-11-25(34-16)28(30,31)32)27(38)36-24-13-17(6-7-18(24)15-41(2,39)40)26(37)35-19-8-10-22(29)21(14-19)23-5-3-4-12-33-23/h3-14H,15H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-(methylsulfonylmethyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 603.02 g/mol, XLogP of 6.17, 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]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 58614781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).