4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid

C31H26F2N2O3 — CID 71719579

IUPAC4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(Nc3ccccc3F)C(=O)N3CCC[C@H]3c3ccccc3F)cc2)cc1
InChIInChI=1S/C31H26F2N2O3/c32-25-7-2-1-6-24(25)28-10-5-19-35(28)30(36)29(34-27-9-4-3-8-26(27)33)22-15-11-20(12-16-22)21-13-17-23(18-14-21)31(37)38/h1-4,6-9,11-18,28-29,34H,5,10,19H2,(H,37,38)/t28-,29?/m0/s1
InChIKeyXJXZQMRLKYIBCL-XLTVJXRZSA-N
MW512.56 g/mol
LogP6.85
Rot. Bonds7

About 4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid

4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid (PubChem CID 71719579) has the molecular formula C31H26F2N2O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is 4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid
PubChem CID71719579
Molecular FormulaC31H26F2N2O3
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Name4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(Nc3ccccc3F)C(=O)N3CCC[C@H]3c3ccccc3F)cc2)cc1
InChIInChI=1S/C31H26F2N2O3/c32-25-7-2-1-6-24(25)28-10-5-19-35(28)30(36)29(34-27-9-4-3-8-26(27)33)22-15-11-20(12-16-22)21-13-17-23(18-14-21)31(37)38/h1-4,6-9,11-18,28-29,34H,5,10,19H2,(H,37,38)/t28-,29?/m0/s1
InChIKeyXJXZQMRLKYIBCL-XLTVJXRZSA-N
XLogP6.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid (CID 71719579) is 4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(Nc3ccccc3F)C(=O)N3CCC[C@H]3c3ccccc3F)cc2)cc1.
What is the InChIKey of 4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid?
The InChIKey is XJXZQMRLKYIBCL-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H26F2N2O3/c32-25-7-2-1-6-24(25)28-10-5-19-35(28)30(36)29(34-27-9-4-3-8-26(27)33)22-15-11-20(12-16-22)21-13-17-23(18-14-21)31(37)38/h1-4,6-9,11-18,28-29,34H,5,10,19H2,(H,37,38)/t28-,29?/m0/s1.
What are the key properties of 4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid?
4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid has a molecular weight of 512.56 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-fluoroanilino)-2-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid is sourced from PubChem (CID 71719579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).