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

C27H20Cl2F3N3O4 — CID 10008376

IUPAC3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C27H20Cl2F3N3O4/c28-20-11-19(12-21(29)13-20)24-14-23(17-5-7-22(8-6-17)39-27(30,31)32)34-35(24)15-16-1-3-18(4-2-16)26(38)33-10-9-25(36)37/h1-8,11-14H,9-10,15H2,(H,33,38)(H,36,37)
InChIKeyPPBZXPCGKJZRTM-UHFFFAOYSA-N
MW578.37 g/mol
LogP6.68
Rot. Bonds9

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

3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 10008376) has the molecular formula C27H20Cl2F3N3O4 and a molecular weight of 578.37 g/mol. Its IUPAC name is 3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID10008376
Molecular FormulaC27H20Cl2F3N3O4
Molecular Weight578.37 g/mol
Exact Mass577.08
IUPAC Name3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C27H20Cl2F3N3O4/c28-20-11-19(12-21(29)13-20)24-14-23(17-5-7-22(8-6-17)39-27(30,31)32)34-35(24)15-16-1-3-18(4-2-16)26(38)33-10-9-25(36)37/h1-8,11-14H,9-10,15H2,(H,33,38)(H,36,37)
InChIKeyPPBZXPCGKJZRTM-UHFFFAOYSA-N
XLogP6.68
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.37
LogP ≤ 56.68
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
trans-3-(4-((5-(4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 10030948
4-((5-(3,5-dichlorophenyl)-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 10053841
2-(4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)acetic acid
CID 10076914
4-((3-(3,5-dichlorophenyl)-5-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)-N-(2H-tetrazol-5-yl)benzamide
CID 10415723
N-((2H-tetrazol-5-yl)methyl)-4-((3-(3,5-dichlorophenyl)-5-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamide
CID 10461010
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 10008376) is 3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is PPBZXPCGKJZRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2F3N3O4/c28-20-11-19(12-21(29)13-20)24-14-23(17-5-7-22(8-6-17)39-27(30,31)32)34-35(24)15-16-1-3-18(4-2-16)26(38)33-10-9-25(36)37/h1-8,11-14H,9-10,15H2,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 578.37 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-(3,5-dichlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10008376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).