3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid

C34H42F3N3O4S — CID 58114049

IUPAC3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CCC3)sc2C(=O)O)C2CCC(Oc3cc(CN(C)C)ccn3)CC2)CC1
InChIInChI=1S/C34H42F3N3O4S/c1-22-5-7-24(8-6-22)31(41)40(25-9-11-26(12-10-25)44-29-19-23(14-18-38-29)21-39(2)3)28-20-27(45-30(28)32(42)43)13-17-33(15-4-16-33)34(35,36)37/h14,18-20,22,24-26H,4-12,15-16,21H2,1-3H3,(H,42,43)
InChIKeyUUCQLJNFHZYTON-UHFFFAOYSA-N
MW645.79 g/mol
LogP7.54
Rot. Bonds8

About 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)cyclobutyl]ethynyl]thiophene-2-carboxylic acid (PubChem CID 58114049) has the molecular formula C34H42F3N3O4S and a molecular weight of 645.79 g/mol. Its IUPAC name is 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid
PubChem CID58114049
Molecular FormulaC34H42F3N3O4S
Molecular Weight645.79 g/mol
Exact Mass645.28
IUPAC Name3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CCC3)sc2C(=O)O)C2CCC(Oc3cc(CN(C)C)ccn3)CC2)CC1
InChIInChI=1S/C34H42F3N3O4S/c1-22-5-7-24(8-6-22)31(41)40(25-9-11-26(12-10-25)44-29-19-23(14-18-38-29)21-39(2)3)28-20-27(45-30(28)32(42)43)13-17-33(15-4-16-33)34(35,36)37/h14,18-20,22,24-26H,4-12,15-16,21H2,1-3H3,(H,42,43)
InChIKeyUUCQLJNFHZYTON-UHFFFAOYSA-N
XLogP7.54
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.79
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid (CID 58114049) is 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CCC3)sc2C(=O)O)C2CCC(Oc3cc(CN(C)C)ccn3)CC2)CC1.
What is the InChIKey of 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid?
The InChIKey is UUCQLJNFHZYTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N3O4S/c1-22-5-7-24(8-6-22)31(41)40(25-9-11-26(12-10-25)44-29-19-23(14-18-38-29)21-39(2)3)28-20-27(45-30(28)32(42)43)13-17-33(15-4-16-33)34(35,36)37/h14,18-20,22,24-26H,4-12,15-16,21H2,1-3H3,(H,42,43).
What are the key properties of 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)cyclobutyl]ethynyl]thiophene-2-carboxylic acid has a molecular weight of 645.79 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58114049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).