4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid

C35H36F3NO4 — CID 150150091

IUPAC4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid
SMILESCCCC(c1ccc(C(=O)O)cc1)C(NC(=O)C1(C)C=CC(c2c(C)cccc2C)=CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C35H36F3NO4/c1-5-7-29(24-10-12-27(13-11-24)32(40)41)31(26-14-16-28(17-15-26)43-35(36,37)38)39-33(42)34(4)20-18-25(19-21-34)30-22(2)8-6-9-23(30)3/h6,8-20,29,31H,5,7,21H2,1-4H3,(H,39,42)(H,40,41)
InChIKeyFFBJALHPCQOPMY-UHFFFAOYSA-N
MW591.67 g/mol
LogP8.69
Rot. Bonds10

About 4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid

4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid (PubChem CID 150150091) has the molecular formula C35H36F3NO4 and a molecular weight of 591.67 g/mol. Its IUPAC name is 4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid
PubChem CID150150091
Molecular FormulaC35H36F3NO4
Molecular Weight591.67 g/mol
Exact Mass591.26
IUPAC Name4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid
SMILESCCCC(c1ccc(C(=O)O)cc1)C(NC(=O)C1(C)C=CC(c2c(C)cccc2C)=CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C35H36F3NO4/c1-5-7-29(24-10-12-27(13-11-24)32(40)41)31(26-14-16-28(17-15-26)43-35(36,37)38)39-33(42)34(4)20-18-25(19-21-34)30-22(2)8-6-9-23(30)3/h6,8-20,29,31H,5,7,21H2,1-4H3,(H,39,42)(H,40,41)
InChIKeyFFBJALHPCQOPMY-UHFFFAOYSA-N
XLogP8.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid with MolForge

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Related Compounds

ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
1-[4-(trifluoromethoxy)phenyl]butylhydrazine
CID 105282256
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150
3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 65235458
2-phenyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 4845915
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 163323871
methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate
CID 171250951
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate
CID 62365998
2-iodo-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46483070

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid?
The IUPAC name of 4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid (CID 150150091) is 4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid is CCCC(c1ccc(C(=O)O)cc1)C(NC(=O)C1(C)C=CC(c2c(C)cccc2C)=CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid?
The InChIKey is FFBJALHPCQOPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3NO4/c1-5-7-29(24-10-12-27(13-11-24)32(40)41)31(26-14-16-28(17-15-26)43-35(36,37)38)39-33(42)34(4)20-18-25(19-21-34)30-22(2)8-6-9-23(30)3/h6,8-20,29,31H,5,7,21H2,1-4H3,(H,39,42)(H,40,41).
What are the key properties of 4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid?
4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid has a molecular weight of 591.67 g/mol, XLogP of 8.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(2,6-dimethylphenyl)-1-methylcyclohexa-2,4-diene-1-carbonyl]amino]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoic acid is sourced from PubChem (CID 150150091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).