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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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).