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

C26H22F4N2O3 — CID 71580572

IUPAC4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H22F4N2O3/c27-20-4-1-2-5-21(20)31-23(17-11-13-19(14-12-17)26(28,29)30)24(33)32-15-3-6-22(32)16-7-9-18(10-8-16)25(34)35/h1-2,4-5,7-14,22-23,31H,3,6,15H2,(H,34,35)
InChIKeyFTMYPUJRMIYMQK-UHFFFAOYSA-N
MW486.47 g/mol
LogP6.06
Rot. Bonds6

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

4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid (PubChem CID 71580572) has the molecular formula C26H22F4N2O3 and a molecular weight of 486.47 g/mol. Its IUPAC name is 4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
PubChem CID71580572
Molecular FormulaC26H22F4N2O3
Molecular Weight486.47 g/mol
Exact Mass486.16
IUPAC Name4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H22F4N2O3/c27-20-4-1-2-5-21(20)31-23(17-11-13-19(14-12-17)26(28,29)30)24(33)32-15-3-6-22(32)16-7-9-18(10-8-16)25(34)35/h1-2,4-5,7-14,22-23,31H,3,6,15H2,(H,34,35)
InChIKeyFTMYPUJRMIYMQK-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 4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid?
The IUPAC name of 4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid (CID 71580572) is 4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid is O=C(O)c1ccc(C2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid?
The InChIKey is FTMYPUJRMIYMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O3/c27-20-4-1-2-5-21(20)31-23(17-11-13-19(14-12-17)26(28,29)30)24(33)32-15-3-6-22(32)16-7-9-18(10-8-16)25(34)35/h1-2,4-5,7-14,22-23,31H,3,6,15H2,(H,34,35).
What are the key properties of 4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid?
4-[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 4-[1-[2-(2-fluoroanilino)-2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 71580572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).