(2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid

C29H26F3NO3 — CID 10255135

IUPAC(2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid
SMILESCC[C@](Cc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)(C(=O)O)n1cccc1
InChIInChI=1S/C29H26F3NO3/c1-2-28(27(34)35,33-17-3-4-18-33)19-21-7-15-26(16-8-21)36-20-22-5-9-23(10-6-22)24-11-13-25(14-12-24)29(30,31)32/h3-18H,2,19-20H2,1H3,(H,34,35)/t28-/m0/s1
InChIKeyUDWLTZGGRKCHPQ-NDEPHWFRSA-N
MW493.53 g/mol
LogP7.19
Rot. Bonds9

About (2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid

(2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid (PubChem CID 10255135) has the molecular formula C29H26F3NO3 and a molecular weight of 493.53 g/mol. Its IUPAC name is (2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid
PubChem CID10255135
Molecular FormulaC29H26F3NO3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name(2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid
SMILESCC[C@](Cc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)(C(=O)O)n1cccc1
InChIInChI=1S/C29H26F3NO3/c1-2-28(27(34)35,33-17-3-4-18-33)19-21-7-15-26(16-8-21)36-20-22-5-9-23(10-6-22)24-11-13-25(14-12-24)29(30,31)32/h3-18H,2,19-20H2,1H3,(H,34,35)/t28-/m0/s1
InChIKeyUDWLTZGGRKCHPQ-NDEPHWFRSA-N
XLogP7.19
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid?
The IUPAC name of (2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid (CID 10255135) is (2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid is CC[C@](Cc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)(C(=O)O)n1cccc1.
What is the InChIKey of (2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid?
The InChIKey is UDWLTZGGRKCHPQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H26F3NO3/c1-2-28(27(34)35,33-17-3-4-18-33)19-21-7-15-26(16-8-21)36-20-22-5-9-23(10-6-22)24-11-13-25(14-12-24)29(30,31)32/h3-18H,2,19-20H2,1H3,(H,34,35)/t28-/m0/s1.
What are the key properties of (2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid?
(2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid has a molecular weight of 493.53 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 10255135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).