2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C25H29F4NO2 — CID 57392293

IUPAC2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)CCC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CC[C@@H](F)C1
InChIInChI=1S/C25H29F4NO2/c1-16(2)3-10-23(30-12-11-20(26)15-30)21-9-4-17(14-24(31)32)13-22(21)18-5-7-19(8-6-18)25(27,28)29/h4-9,13,16,20,23H,3,10-12,14-15H2,1-2H3,(H,31,32)/t20-,23?/m1/s1
InChIKeyINGGFIAOSBRUPQ-PPUHSXQSSA-N
MW451.50 g/mol
LogP6.52
Rot. Bonds8

About 2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 57392293) has the molecular formula C25H29F4NO2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID57392293
Molecular FormulaC25H29F4NO2
Molecular Weight451.50 g/mol
Exact Mass451.21
IUPAC Name2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)CCC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CC[C@@H](F)C1
InChIInChI=1S/C25H29F4NO2/c1-16(2)3-10-23(30-12-11-20(26)15-30)21-9-4-17(14-24(31)32)13-22(21)18-5-7-19(8-6-18)25(27,28)29/h4-9,13,16,20,23H,3,10-12,14-15H2,1-2H3,(H,31,32)/t20-,23?/m1/s1
InChIKeyINGGFIAOSBRUPQ-PPUHSXQSSA-N
XLogP6.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 57392293) is 2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is CC(C)CCC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CC[C@@H](F)C1.
What is the InChIKey of 2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is INGGFIAOSBRUPQ-PPUHSXQSSA-N. The full InChI is InChI=1S/C25H29F4NO2/c1-16(2)3-10-23(30-12-11-20(26)15-30)21-9-4-17(14-24(31)32)13-22(21)18-5-7-19(8-6-18)25(27,28)29/h4-9,13,16,20,23H,3,10-12,14-15H2,1-2H3,(H,31,32)/t20-,23?/m1/s1.
What are the key properties of 2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 451.50 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 57392293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).