5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid

C26H39F2NO4S — CID 143324503

IUPAC5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid
SMILESCOC1CCC(N(c2cc(C3CCC(F)(F)CC3)sc2C(=O)O)C(O)C2CCC(C)CC2)CC1
InChIInChI=1S/C26H39F2NO4S/c1-16-3-5-18(6-4-16)24(30)29(19-7-9-20(33-2)10-8-19)21-15-22(34-23(21)25(31)32)17-11-13-26(27,28)14-12-17/h15-20,24,30H,3-14H2,1-2H3,(H,31,32)
InChIKeyAFHWKEOLVVIKLJ-UHFFFAOYSA-N
MW499.66 g/mol
LogP6.65
Rot. Bonds7

About 5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid

5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid (PubChem CID 143324503) has the molecular formula C26H39F2NO4S and a molecular weight of 499.66 g/mol. Its IUPAC name is 5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid
PubChem CID143324503
Molecular FormulaC26H39F2NO4S
Molecular Weight499.66 g/mol
Exact Mass499.26
IUPAC Name5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid
SMILESCOC1CCC(N(c2cc(C3CCC(F)(F)CC3)sc2C(=O)O)C(O)C2CCC(C)CC2)CC1
InChIInChI=1S/C26H39F2NO4S/c1-16-3-5-18(6-4-16)24(30)29(19-7-9-20(33-2)10-8-19)21-15-22(34-23(21)25(31)32)17-11-13-26(27,28)14-12-17/h15-20,24,30H,3-14H2,1-2H3,(H,31,32)
InChIKeyAFHWKEOLVVIKLJ-UHFFFAOYSA-N
XLogP6.65
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol
CID 143324677
3-[(4-hydroxycyclohexyl)-[hydroxy-(4-methylcyclohexyl)methyl]amino]-5-(5-methylcyclohexen-1-yl)thiophene-2-carboxylic acid
CID 143324557
5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid
CID 71201785
3-[4-hydroxypentyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-oxocyclohexyl)thiophene-2-carboxylic acid
CID 67475798
3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid
CID 123835675
methyl 3-[1,3-dihydroxypropan-2-yl(propanoyl)amino]-5-(4,4-dimethylcyclohexyl)thiophene-2-carboxylate
CID 70903455
3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid
CID 70803339
3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid
CID 71251538
3-[[4-[(2R)-2-aminopropanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56602643
5-(cyclohexen-1-yl)-3-[(4,4-difluorocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;bis(propan-2-yloxycarbonyloxymethyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylate);dihydrochloride
CID 173152215
1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid
CID 103377847
5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 159437183

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid (CID 143324503) is 5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid is COC1CCC(N(c2cc(C3CCC(F)(F)CC3)sc2C(=O)O)C(O)C2CCC(C)CC2)CC1.
What is the InChIKey of 5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid?
The InChIKey is AFHWKEOLVVIKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F2NO4S/c1-16-3-5-18(6-4-16)24(30)29(19-7-9-20(33-2)10-8-19)21-15-22(34-23(21)25(31)32)17-11-13-26(27,28)14-12-17/h15-20,24,30H,3-14H2,1-2H3,(H,31,32).
What are the key properties of 5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid?
5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid has a molecular weight of 499.66 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorocyclohexyl)-3-[[hydroxy-(4-methylcyclohexyl)methyl]-(4-methoxycyclohexyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 143324503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).