3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C31H23ClF3NO4 — CID 132583427

IUPAC3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(-c2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H23ClF3NO4/c32-27-16-20(31(33,34)35)13-14-21(27)19-11-9-18(10-12-19)15-28(29(37)38)36-30(39)40-17-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-14,16,26,28H,15,17H2,(H,36,39)(H,37,38)
InChIKeySNTIJSNZVIIQDR-UHFFFAOYSA-N
MW565.98 g/mol
LogP7.56
Rot. Bonds7

About 3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 132583427) has the molecular formula C31H23ClF3NO4 and a molecular weight of 565.98 g/mol. Its IUPAC name is 3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID132583427
Molecular FormulaC31H23ClF3NO4
Molecular Weight565.98 g/mol
Exact Mass565.13
IUPAC Name3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(-c2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H23ClF3NO4/c32-27-16-20(31(33,34)35)13-14-21(27)19-11-9-18(10-12-19)15-28(29(37)38)36-30(39)40-17-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-14,16,26,28H,15,17H2,(H,36,39)(H,37,38)
InChIKeySNTIJSNZVIIQDR-UHFFFAOYSA-N
XLogP7.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.98
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 168915558
(2S)-3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 15870768
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
CID 53386994
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 170882624
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882375
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid
CID 167994831
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882247
3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882128

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 132583427) is 3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(-c2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is SNTIJSNZVIIQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF3NO4/c32-27-16-20(31(33,34)35)13-14-21(27)19-11-9-18(10-12-19)15-28(29(37)38)36-30(39)40-17-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-14,16,26,28H,15,17H2,(H,36,39)(H,37,38).
What are the key properties of 3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 565.98 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 132583427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).