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

C27H28F3N3O4 — CID 10436553

IUPAC3-[[4-[[5-cyclohexyl-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)cc2C2CCCCC2)cc1
InChIInChI=1S/C27H28F3N3O4/c28-27(29,30)37-22-12-10-19(11-13-22)23-16-24(20-4-2-1-3-5-20)33(32-23)17-18-6-8-21(9-7-18)26(36)31-15-14-25(34)35/h6-13,16,20H,1-5,14-15,17H2,(H,31,36)(H,34,35)
InChIKeyQACJISVYBHWBSM-UHFFFAOYSA-N
MW515.53 g/mol
LogP5.75
Rot. Bonds9

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

3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 10436553) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID10436553
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Name3-[[4-[[5-cyclohexyl-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)cc2C2CCCCC2)cc1
InChIInChI=1S/C27H28F3N3O4/c28-27(29,30)37-22-12-10-19(11-13-22)23-16-24(20-4-2-1-3-5-20)33(32-23)17-18-6-8-21(9-7-18)26(36)31-15-14-25(34)35/h6-13,16,20H,1-5,14-15,17H2,(H,31,36)(H,34,35)
InChIKeyQACJISVYBHWBSM-UHFFFAOYSA-N
XLogP5.75
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

Palupiprant
CID 56944705
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-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11225048
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11442294

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 10436553) is 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-cyclohexyl-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)cc2C2CCCCC2)cc1.
What is the InChIKey of 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is QACJISVYBHWBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c28-27(29,30)37-22-12-10-19(11-13-22)23-16-24(20-4-2-1-3-5-20)33(32-23)17-18-6-8-21(9-7-18)26(36)31-15-14-25(34)35/h6-13,16,20H,1-5,14-15,17H2,(H,31,36)(H,34,35).
What are the key properties of 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 515.53 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10436553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).