3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid

C29H26ClF4NO4 — CID 71029044

IUPAC3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)c1cc(C(F)(F)F)ccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C29H26ClF4NO4/c1-2-3-22(17-4-6-19(7-5-17)28(39)35-15-14-25(36)37)26(18-8-11-21(30)12-9-18)27(38)23-16-20(29(32,33)34)10-13-24(23)31/h4-13,16,22,26H,2-3,14-15H2,1H3,(H,35,39)(H,36,37)
InChIKeyXPFCLWQIMOEZRP-UHFFFAOYSA-N
MW563.98 g/mol
LogP7.25
Rot. Bonds11

About 3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid (PubChem CID 71029044) has the molecular formula C29H26ClF4NO4 and a molecular weight of 563.98 g/mol. Its IUPAC name is 3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
PubChem CID71029044
Molecular FormulaC29H26ClF4NO4
Molecular Weight563.98 g/mol
Exact Mass563.15
IUPAC Name3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)c1cc(C(F)(F)F)ccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C29H26ClF4NO4/c1-2-3-22(17-4-6-19(7-5-17)28(39)35-15-14-25(36)37)26(18-8-11-21(30)12-9-18)27(38)23-16-20(29(32,33)34)10-13-24(23)31/h4-13,16,22,26H,2-3,14-15H2,1H3,(H,35,39)(H,36,37)
InChIKeyXPFCLWQIMOEZRP-UHFFFAOYSA-N
XLogP7.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.98
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid
CID 45481595
4''-Chloro-4-(4-phenyl-but-1-enyl)-biphenyl-2-carboxylic acid ethylamide
CID 44290071
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 4-[(4-trifluoromethyl-benzoylamino)-methyl]-benzylamide
CID 44325117
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 4-[(3-trifluoromethyl-benzoylamino)-methyl]-benzylamide
CID 44325271
3-chloro-N-[[2-fluoro-4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44525593
N-[5,5-bis(4-fluorophenyl)pentyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 162659636
4''-Chloro-4-((E)-3-phenyl-propenyl)-biphenyl-2-carboxylic acid butylamide
CID 44339770
4''-Chloro-4-((E)-3-phenyl-propenyl)-biphenyl-2-carboxylic acid propylamide
CID 44339771
2-(4-chlorophenyl)-5-[(E)-4-phenylbut-1-enyl]-N-propylbenzamide
CID 44339773
2-(4-chlorophenyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]-N-propylbenzamide
CID 44339837
N-butyl-2-(4-chlorophenyl)-5-[(E)-2-(2-fluorophenyl)ethenyl]benzamide
CID 44339850
5-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-2-(4-chlorophenyl)-N-propan-2-ylbenzamide
CID 44339937

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid (CID 71029044) is 3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)c1cc(C(F)(F)F)ccc1F)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is XPFCLWQIMOEZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF4NO4/c1-2-3-22(17-4-6-19(7-5-17)28(39)35-15-14-25(36)37)26(18-8-11-21(30)12-9-18)27(38)23-16-20(29(32,33)34)10-13-24(23)31/h4-13,16,22,26H,2-3,14-15H2,1H3,(H,35,39)(H,36,37).
What are the key properties of 3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 563.98 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-chlorophenyl)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxohexan-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71029044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).