3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C31H22Cl2F3N3O4 — CID 11657413

IUPAC3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3cc(OC(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C31H22Cl2F3N3O4/c32-24-12-23(13-25(33)15-24)27-16-28(22-6-5-21-14-26(43-31(34,35)36)8-7-20(21)11-22)39(38-27)17-18-1-3-19(4-2-18)30(42)37-10-9-29(40)41/h1-8,11-16H,9-10,17H2,(H,37,42)(H,40,41)
InChIKeyGLTBMLMTGHGENX-UHFFFAOYSA-N
MW628.43 g/mol
LogP7.83
Rot. Bonds9

About 3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 11657413) has the molecular formula C31H22Cl2F3N3O4 and a molecular weight of 628.43 g/mol. Its IUPAC name is 3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID11657413
Molecular FormulaC31H22Cl2F3N3O4
Molecular Weight628.43 g/mol
Exact Mass627.09
IUPAC Name3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3cc(OC(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C31H22Cl2F3N3O4/c32-24-12-23(13-25(33)15-24)27-16-28(22-6-5-21-14-26(43-31(34,35)36)8-7-20(21)11-22)39(38-27)17-18-1-3-19(4-2-18)30(42)37-10-9-29(40)41/h1-8,11-16H,9-10,17H2,(H,37,42)(H,40,41)
InChIKeyGLTBMLMTGHGENX-UHFFFAOYSA-N
XLogP7.83
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.43
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Mk-0893
CID 11570626
3-(4-(1-(3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-YL)-1H-pyrazol-1-YL)ethyl)benzamido)propanoic acid
CID 57882748
3-(4-((3-(3,5-dichlorophenyl)-5-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 9985625
3-(4-((5-(3,5-dichlorophenyl)-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 10008376
3-(4-(1-(3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid
CID 10461326
3-(4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 10483611
(E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-pyrazol-3-yl]-2-methyl-prop-2-enoic acid
CID 11284687
3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11585452
(S)-3-(4-(1-(3-(2-fluoro-5-(trifluoromethyl)phenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid
CID 11621378
3-(3-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 53316573
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 57518490
3-[[4-[1-[3-(3,5-Dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-methylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 145967685

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 11657413) is 3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3cc(OC(F)(F)F)ccc3c2)cc1.
What is the InChIKey of 3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is GLTBMLMTGHGENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2F3N3O4/c32-24-12-23(13-25(33)15-24)27-16-28(22-6-5-21-14-26(43-31(34,35)36)8-7-20(21)11-22)39(38-27)17-18-1-3-19(4-2-18)30(42)37-10-9-29(40)41/h1-8,11-16H,9-10,17H2,(H,37,42)(H,40,41).
What are the key properties of 3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 628.43 g/mol, XLogP of 7.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11657413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).