4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C28H28F3NO4S — CID 170385817

IUPAC4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1sc(C)c(C(=O)NC2CCC(C(=O)O)CC2)c1Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H28F3NO4S/c1-16-24(25(17(2)37-16)26(33)32-22-11-7-21(8-12-22)27(34)35)15-18-3-5-19(6-4-18)20-9-13-23(14-10-20)36-28(29,30)31/h3-6,9-10,13-14,21-22H,7-8,11-12,15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyJYTXGOLHKQBQNO-UHFFFAOYSA-N
MW531.60 g/mol
LogP6.89
Rot. Bonds7

About 4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170385817) has the molecular formula C28H28F3NO4S and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID170385817
Molecular FormulaC28H28F3NO4S
Molecular Weight531.60 g/mol
Exact Mass531.17
IUPAC Name4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1sc(C)c(C(=O)NC2CCC(C(=O)O)CC2)c1Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H28F3NO4S/c1-16-24(25(17(2)37-16)26(33)32-22-11-7-21(8-12-22)27(34)35)15-18-3-5-19(6-4-18)20-9-13-23(14-10-20)36-28(29,30)31/h3-6,9-10,13-14,21-22H,7-8,11-12,15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyJYTXGOLHKQBQNO-UHFFFAOYSA-N
XLogP6.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734883
4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 163566836
2-[[4-[[4-(3-methoxyphenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282185
4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170385732
2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 170385303
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385020
2-[[2,5-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734953
2-[[2,5-dimethyl-4-[(3-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282197
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide
CID 170385108
4-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229216
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672619
N-cyclohexyl-4-(trifluoromethoxy)benzamide
CID 53243010

Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170385817) is 4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1sc(C)c(C(=O)NC2CCC(C(=O)O)CC2)c1Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JYTXGOLHKQBQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4S/c1-16-24(25(17(2)37-16)26(33)32-22-11-7-21(8-12-22)27(34)35)15-18-3-5-19(6-4-18)20-9-13-23(14-10-20)36-28(29,30)31/h3-6,9-10,13-14,21-22H,7-8,11-12,15H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 531.60 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170385817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).