4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide

C19H11ClF4N2O3S — CID 71121048

IUPAC4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ncccc2Cl)c(F)c1
InChIInChI=1S/C19H11ClF4N2O3S/c20-15-2-1-9-25-17(15)14-8-3-11(10-16(14)21)18(27)26-12-4-6-13(7-5-12)30(28,29)19(22,23)24/h1-10H,(H,26,27)
InChIKeyNPHAQDSDOOJORM-UHFFFAOYSA-N
MW458.82 g/mol
LogP5.09
Rot. Bonds4

About 4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide

4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide (PubChem CID 71121048) has the molecular formula C19H11ClF4N2O3S and a molecular weight of 458.82 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
PubChem CID71121048
Molecular FormulaC19H11ClF4N2O3S
Molecular Weight458.82 g/mol
Exact Mass458.01
IUPAC Name4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ncccc2Cl)c(F)c1
InChIInChI=1S/C19H11ClF4N2O3S/c20-15-2-1-9-25-17(15)14-8-3-11(10-16(14)21)18(27)26-12-4-6-13(7-5-12)30(28,29)19(22,23)24/h1-10H,(H,26,27)
InChIKeyNPHAQDSDOOJORM-UHFFFAOYSA-N
XLogP5.09
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide (CID 71121048) is 4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ncccc2Cl)c(F)c1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
The InChIKey is NPHAQDSDOOJORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF4N2O3S/c20-15-2-1-9-25-17(15)14-8-3-11(10-16(14)21)18(27)26-12-4-6-13(7-5-12)30(28,29)19(22,23)24/h1-10H,(H,26,27).
What are the key properties of 4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide has a molecular weight of 458.82 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide is sourced from PubChem (CID 71121048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).