3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid

C26H22F4N2O3 — CID 66813558

IUPAC3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22F4N2O3/c27-20-7-1-2-8-21(20)31-23(16-10-12-19(13-11-16)26(28,29)30)24(33)32-14-4-9-22(32)17-5-3-6-18(15-17)25(34)35/h1-3,5-8,10-13,15,22-23,31H,4,9,14H2,(H,34,35)
InChIKeyBQAFKNGELRVDNI-UHFFFAOYSA-N
MW486.47 g/mol
LogP6.06
Rot. Bonds6

About 3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid

3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid (PubChem CID 66813558) has the molecular formula C26H22F4N2O3 and a molecular weight of 486.47 g/mol. Its IUPAC name is 3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
PubChem CID66813558
Molecular FormulaC26H22F4N2O3
Molecular Weight486.47 g/mol
Exact Mass486.16
IUPAC Name3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22F4N2O3/c27-20-7-1-2-8-21(20)31-23(16-10-12-19(13-11-16)26(28,29)30)24(33)32-14-4-9-22(32)17-5-3-6-18(15-17)25(34)35/h1-3,5-8,10-13,15,22-23,31H,4,9,14H2,(H,34,35)
InChIKeyBQAFKNGELRVDNI-UHFFFAOYSA-N
XLogP6.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid?
The IUPAC name of 3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid (CID 66813558) is 3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid is O=C(O)c1cccc(C2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid?
The InChIKey is BQAFKNGELRVDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O3/c27-20-7-1-2-8-21(20)31-23(16-10-12-19(13-11-16)26(28,29)30)24(33)32-14-4-9-22(32)17-5-3-6-18(15-17)25(34)35/h1-3,5-8,10-13,15,22-23,31H,4,9,14H2,(H,34,35).
What are the key properties of 3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid?
3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid has a molecular weight of 486.47 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 66813558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).