3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid

C28H30F3N3O4 — CID 10369685

IUPAC3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C28H30F3N3O4/c1-18(27(36)37)16-32-26(35)22-9-7-19(8-10-22)17-34-25(21-5-3-2-4-6-21)15-24(33-34)20-11-13-23(14-12-20)38-28(29,30)31/h7-15,18,21H,2-6,16-17H2,1H3,(H,32,35)(H,36,37)
InChIKeyNVUSHHRPEQDPAX-UHFFFAOYSA-N
MW529.56 g/mol
LogP6.00
Rot. Bonds9

About 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid

3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid (PubChem CID 10369685) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid
PubChem CID10369685
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C28H30F3N3O4/c1-18(27(36)37)16-32-26(35)22-9-7-19(8-10-22)17-34-25(21-5-3-2-4-6-21)15-24(33-34)20-11-13-23(14-12-20)38-28(29,30)31/h7-15,18,21H,2-6,16-17H2,1H3,(H,32,35)(H,36,37)
InChIKeyNVUSHHRPEQDPAX-UHFFFAOYSA-N
XLogP6.00
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid (CID 10369685) is 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid is CC(CNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid?
The InChIKey is NVUSHHRPEQDPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-18(27(36)37)16-32-26(35)22-9-7-19(8-10-22)17-34-25(21-5-3-2-4-6-21)15-24(33-34)20-11-13-23(14-12-20)38-28(29,30)31/h7-15,18,21H,2-6,16-17H2,1H3,(H,32,35)(H,36,37).
What are the key properties of 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid?
3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid has a molecular weight of 529.56 g/mol, XLogP of 6.00, 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]-2-methylpropanoic acid is sourced from PubChem (CID 10369685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).