3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid

C25H30F3NO3S — CID 70805108

IUPAC3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CC3)sc2C(=O)O)C2CCCCC2)CC1
InChIInChI=1S/C25H30F3NO3S/c1-16-7-9-17(10-8-16)22(30)29(18-5-3-2-4-6-18)20-15-19(33-21(20)23(31)32)11-12-24(13-14-24)25(26,27)28/h15-18H,2-10,13-14H2,1H3,(H,31,32)
InChIKeySFVFRVHEHFHXFK-UHFFFAOYSA-N
MW481.58 g/mol
LogP6.63
Rot. Bonds4

About 3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid

3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid (PubChem CID 70805108) has the molecular formula C25H30F3NO3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
PubChem CID70805108
Molecular FormulaC25H30F3NO3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CC3)sc2C(=O)O)C2CCCCC2)CC1
InChIInChI=1S/C25H30F3NO3S/c1-16-7-9-17(10-8-16)22(30)29(18-5-3-2-4-6-18)20-15-19(33-21(20)23(31)32)11-12-24(13-14-24)25(26,27)28/h15-18H,2-10,13-14H2,1H3,(H,31,32)
InChIKeySFVFRVHEHFHXFK-UHFFFAOYSA-N
XLogP6.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
CID 70805016
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
CID 71496172
5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56837604
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid
CID 56837810
3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid;3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid;3-[(4-methylcyclohexanecarbonyl)-[4-(6-methylpyridazin-3-yl)oxycyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(4-methylcyclohexanecarbonyl)-[4-(6-methylpyridazin-3-yl)oxycyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid;3-[(4-methylcyclohexanecarbonyl)-[4-(6-methylpyridazin-3-yl)oxycyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
CID 159704903
5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide
CID 162560231
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide
CID 71487429
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 71240639
butyl acetate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 71495949
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 58114092
3-[[4-[(2R)-2-aminopropanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56602643

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid (CID 70805108) is 3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CC3)sc2C(=O)O)C2CCCCC2)CC1.
What is the InChIKey of 3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The InChIKey is SFVFRVHEHFHXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO3S/c1-16-7-9-17(10-8-16)22(30)29(18-5-3-2-4-6-18)20-15-19(33-21(20)23(31)32)11-12-24(13-14-24)25(26,27)28/h15-18H,2-10,13-14H2,1H3,(H,31,32).
What are the key properties of 3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid has a molecular weight of 481.58 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70805108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).