2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid

C33H31ClFNO3 — CID 134144239

IUPAC2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(-c2ccc(Cc3cccc(N4C[C@H](c5cccc(Cl)c5)C[C@@H]4CC(=O)O)c3)c(C)c2)c1
InChIInChI=1S/C33H31ClFNO3/c1-21-13-25(31-19-30(39-2)11-12-32(31)35)10-9-23(21)14-22-5-3-8-28(15-22)36-20-26(17-29(36)18-33(37)38)24-6-4-7-27(34)16-24/h3-13,15-16,19,26,29H,14,17-18,20H2,1-2H3,(H,37,38)/t26-,29-/m1/s1
InChIKeyMEDYVCHZFDXIBP-GGXMVOPNSA-N
MW544.07 g/mol
LogP7.89
Rot. Bonds8

About 2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid

2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 134144239) has the molecular formula C33H31ClFNO3 and a molecular weight of 544.07 g/mol. Its IUPAC name is 2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID134144239
Molecular FormulaC33H31ClFNO3
Molecular Weight544.07 g/mol
Exact Mass543.20
IUPAC Name2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(-c2ccc(Cc3cccc(N4C[C@H](c5cccc(Cl)c5)C[C@@H]4CC(=O)O)c3)c(C)c2)c1
InChIInChI=1S/C33H31ClFNO3/c1-21-13-25(31-19-30(39-2)11-12-32(31)35)10-9-23(21)14-22-5-3-8-28(15-22)36-20-26(17-29(36)18-33(37)38)24-6-4-7-27(34)16-24/h3-13,15-16,19,26,29H,14,17-18,20H2,1-2H3,(H,37,38)/t26-,29-/m1/s1
InChIKeyMEDYVCHZFDXIBP-GGXMVOPNSA-N
XLogP7.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid (CID 134144239) is 2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid is COc1ccc(F)c(-c2ccc(Cc3cccc(N4C[C@H](c5cccc(Cl)c5)C[C@@H]4CC(=O)O)c3)c(C)c2)c1.
What is the InChIKey of 2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is MEDYVCHZFDXIBP-GGXMVOPNSA-N. The full InChI is InChI=1S/C33H31ClFNO3/c1-21-13-25(31-19-30(39-2)11-12-32(31)35)10-9-23(21)14-22-5-3-8-28(15-22)36-20-26(17-29(36)18-33(37)38)24-6-4-7-27(34)16-24/h3-13,15-16,19,26,29H,14,17-18,20H2,1-2H3,(H,37,38)/t26-,29-/m1/s1.
What are the key properties of 2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 544.07 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-(3-chlorophenyl)-1-[3-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 134144239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).