3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid

C35H30ClF3N2O4 — CID 46864300

IUPAC3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1cc(C#N)cc(-c2ccc(C(F)(F)F)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C35H30ClF3N2O4/c1-2-3-31(24-4-6-26(7-5-24)34(44)41-17-16-32(42)43)33(25-10-14-29(36)15-11-25)45-30-19-22(21-40)18-27(20-30)23-8-12-28(13-9-23)35(37,38)39/h4-15,18-20,31,33H,2-3,16-17H2,1H3,(H,41,44)(H,42,43)/t31-,33+/m1/s1
InChIKeyRHANMRSGCIKJBE-VTIYRKAUSA-N
MW635.08 g/mol
LogP8.81
Rot. Bonds12

About 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46864300) has the molecular formula C35H30ClF3N2O4 and a molecular weight of 635.08 g/mol. Its IUPAC name is 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID46864300
Molecular FormulaC35H30ClF3N2O4
Molecular Weight635.08 g/mol
Exact Mass634.18
IUPAC Name3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1cc(C#N)cc(-c2ccc(C(F)(F)F)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C35H30ClF3N2O4/c1-2-3-31(24-4-6-26(7-5-24)34(44)41-17-16-32(42)43)33(25-10-14-29(36)15-11-25)45-30-19-22(21-40)18-27(20-30)23-8-12-28(13-9-23)35(37,38)39/h4-15,18-20,31,33H,2-3,16-17H2,1H3,(H,41,44)(H,42,43)/t31-,33+/m1/s1
InChIKeyRHANMRSGCIKJBE-VTIYRKAUSA-N
XLogP8.81
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.08
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829831
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
CID 46896932
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid
CID 46897029
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid
CID 75231028
3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
CID 46851499
3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
CID 145417707
3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46853397
3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46851003
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid
CID 58560966

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid (CID 46864300) is 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1cc(C#N)cc(-c2ccc(C(F)(F)F)cc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is RHANMRSGCIKJBE-VTIYRKAUSA-N. The full InChI is InChI=1S/C35H30ClF3N2O4/c1-2-3-31(24-4-6-26(7-5-24)34(44)41-17-16-32(42)43)33(25-10-14-29(36)15-11-25)45-30-19-22(21-40)18-27(20-30)23-8-12-28(13-9-23)35(37,38)39/h4-15,18-20,31,33H,2-3,16-17H2,1H3,(H,41,44)(H,42,43)/t31-,33+/m1/s1.
What are the key properties of 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 635.08 g/mol, XLogP of 8.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46864300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).