4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid

C21H13F5N2O4 — CID 71144095

IUPAC4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1
InChIInChI=1S/C21H13F5N2O4/c22-14-2-1-9-27-18(14)17(13-7-8-16(15(23)10-13)32-21(24,25)26)28-19(29)11-3-5-12(6-4-11)20(30)31/h1-10,17H,(H,28,29)(H,30,31)/t17-/m0/s1
InChIKeyFXZCBPORQDEBAL-KRWDZBQOSA-N
MW452.34 g/mol
LogP4.48
Rot. Bonds6

About 4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid

4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid (PubChem CID 71144095) has the molecular formula C21H13F5N2O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is 4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid
PubChem CID71144095
Molecular FormulaC21H13F5N2O4
Molecular Weight452.34 g/mol
Exact Mass452.08
IUPAC Name4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1
InChIInChI=1S/C21H13F5N2O4/c22-14-2-1-9-27-18(14)17(13-7-8-16(15(23)10-13)32-21(24,25)26)28-19(29)11-3-5-12(6-4-11)20(30)31/h1-10,17H,(H,28,29)(H,30,31)/t17-/m0/s1
InChIKeyFXZCBPORQDEBAL-KRWDZBQOSA-N
XLogP4.48
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid (CID 71144095) is 4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1.
What is the InChIKey of 4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid?
The InChIKey is FXZCBPORQDEBAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H13F5N2O4/c22-14-2-1-9-27-18(14)17(13-7-8-16(15(23)10-13)32-21(24,25)26)28-19(29)11-3-5-12(6-4-11)20(30)31/h1-10,17H,(H,28,29)(H,30,31)/t17-/m0/s1.
What are the key properties of 4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid?
4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid has a molecular weight of 452.34 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]benzoic acid is sourced from PubChem (CID 71144095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).