3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid

C29H27Cl2F3N2O4 — CID 75605064

IUPAC3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1CC(c2cc(Cl)cc(Cl)c2)CC1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H27Cl2F3N2O4/c1-17(18-2-4-20(5-3-18)28(39)35-11-10-27(37)38)36-16-22(21-12-23(30)15-24(31)13-21)14-26(36)19-6-8-25(9-7-19)40-29(32,33)34/h2-9,12-13,15,17,22,26H,10-11,14,16H2,1H3,(H,35,39)(H,37,38)
InChIKeyQDUYWAXYFXQJBT-UHFFFAOYSA-N
MW595.45 g/mol
LogP7.39
Rot. Bonds9

About 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 75605064) has the molecular formula C29H27Cl2F3N2O4 and a molecular weight of 595.45 g/mol. Its IUPAC name is 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID75605064
Molecular FormulaC29H27Cl2F3N2O4
Molecular Weight595.45 g/mol
Exact Mass594.13
IUPAC Name3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1CC(c2cc(Cl)cc(Cl)c2)CC1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H27Cl2F3N2O4/c1-17(18-2-4-20(5-3-18)28(39)35-11-10-27(37)38)36-16-22(21-12-23(30)15-24(31)13-21)14-26(36)19-6-8-25(9-7-19)40-29(32,33)34/h2-9,12-13,15,17,22,26H,10-11,14,16H2,1H3,(H,35,39)(H,37,38)
InChIKeyQDUYWAXYFXQJBT-UHFFFAOYSA-N
XLogP7.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.45
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11707264
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742246
3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid
CID 67482965
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-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352976
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
CID 145417697
3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20637014

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 75605064) is 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid is CC(c1ccc(C(=O)NCCC(=O)O)cc1)N1CC(c2cc(Cl)cc(Cl)c2)CC1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is QDUYWAXYFXQJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F3N2O4/c1-17(18-2-4-20(5-3-18)28(39)35-11-10-27(37)38)36-16-22(21-12-23(30)15-24(31)13-21)14-26(36)19-6-8-25(9-7-19)40-29(32,33)34/h2-9,12-13,15,17,22,26H,10-11,14,16H2,1H3,(H,35,39)(H,37,38).
What are the key properties of 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 595.45 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 75605064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).