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

C29H23F6N3O5 — CID 53319214

IUPAC4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C29H23F6N3O5/c30-28(31,32)42-22-10-6-19(7-11-22)24-16-25(20-8-12-23(13-9-20)43-29(33,34)35)38(37-24)17-18-3-1-4-21(15-18)27(41)36-14-2-5-26(39)40/h1,3-4,6-13,15-16H,2,5,14,17H2,(H,36,41)(H,39,40)
InChIKeyMKHWGNTWDZIVNA-UHFFFAOYSA-N
MW607.51 g/mol
LogP6.66
Rot. Bonds11

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

4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid (PubChem CID 53319214) has the molecular formula C29H23F6N3O5 and a molecular weight of 607.51 g/mol. Its IUPAC name is 4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid
PubChem CID53319214
Molecular FormulaC29H23F6N3O5
Molecular Weight607.51 g/mol
Exact Mass607.15
IUPAC Name4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C29H23F6N3O5/c30-28(31,32)42-22-10-6-19(7-11-22)24-16-25(20-8-12-23(13-9-20)43-29(33,34)35)38(37-24)17-18-3-1-4-21(15-18)27(41)36-14-2-5-26(39)40/h1,3-4,6-13,15-16H,2,5,14,17H2,(H,36,41)(H,39,40)
InChIKeyMKHWGNTWDZIVNA-UHFFFAOYSA-N
XLogP6.66
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.51
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189577
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 122189714
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
trans-3-(4-((5-(4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 10030948
2-(4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)acetic acid
CID 10076914
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
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11167613
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11179502
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-(4-prop-2-enoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11259787
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11352791

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid (CID 53319214) is 4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1cccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid?
The InChIKey is MKHWGNTWDZIVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N3O5/c30-28(31,32)42-22-10-6-19(7-11-22)24-16-25(20-8-12-23(13-9-20)43-29(33,34)35)38(37-24)17-18-3-1-4-21(15-18)27(41)36-14-2-5-26(39)40/h1,3-4,6-13,15-16H,2,5,14,17H2,(H,36,41)(H,39,40).
What are the key properties of 4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid?
4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid has a molecular weight of 607.51 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 53319214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).