3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid

C26H31ClF3NO4 — CID 67422923

IUPAC3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid
SMILESCC[C@@H](OC[C@@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(F)c1)c1cc(F)c(F)cc1CCC(=O)O
InChIInChI=1S/C26H31ClF3NO4/c1-2-25(20-13-24(30)23(29)12-17(20)6-8-26(33)34)35-15-19(32)14-31-9-3-4-18(31)10-16-5-7-21(27)22(28)11-16/h5,7,11-13,18-19,25,32H,2-4,6,8-10,14-15H2,1H3,(H,33,34)/t18-,19-,25+/m0/s1
InChIKeyHXMFDRRNJNDPKF-XHNVNVPESA-N
MW513.98 g/mol
LogP5.31
Rot. Bonds12

About 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid

3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid (PubChem CID 67422923) has the molecular formula C26H31ClF3NO4 and a molecular weight of 513.98 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid
PubChem CID67422923
Molecular FormulaC26H31ClF3NO4
Molecular Weight513.98 g/mol
Exact Mass513.19
IUPAC Name3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid
SMILESCC[C@@H](OC[C@@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(F)c1)c1cc(F)c(F)cc1CCC(=O)O
InChIInChI=1S/C26H31ClF3NO4/c1-2-25(20-13-24(30)23(29)12-17(20)6-8-26(33)34)35-15-19(32)14-31-9-3-4-18(31)10-16-5-7-21(27)22(28)11-16/h5,7,11-13,18-19,25,32H,2-4,6,8-10,14-15H2,1H3,(H,33,34)/t18-,19-,25+/m0/s1
InChIKeyHXMFDRRNJNDPKF-XHNVNVPESA-N
XLogP5.31
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.98
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid (CID 67422923) is 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid is CC[C@@H](OC[C@@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(F)c1)c1cc(F)c(F)cc1CCC(=O)O.
What is the InChIKey of 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid?
The InChIKey is HXMFDRRNJNDPKF-XHNVNVPESA-N. The full InChI is InChI=1S/C26H31ClF3NO4/c1-2-25(20-13-24(30)23(29)12-17(20)6-8-26(33)34)35-15-19(32)14-31-9-3-4-18(31)10-16-5-7-21(27)22(28)11-16/h5,7,11-13,18-19,25,32H,2-4,6,8-10,14-15H2,1H3,(H,33,34)/t18-,19-,25+/m0/s1.
What are the key properties of 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid?
3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid has a molecular weight of 513.98 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 67422923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).