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

C33H42F3N3O4S — CID 50905946

IUPAC3-[[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
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C(F)(F)F)sc2C(=O)O)C2CCC(Oc3cc(CN(C)C)ccn3)CC2)CC1
InChIInChI=1S/C33H42F3N3O4S/c1-21-6-8-23(9-7-21)30(40)39(27-19-26(44-29(27)31(41)42)14-16-32(2,3)33(34,35)36)24-10-12-25(13-11-24)43-28-18-22(15-17-37-28)20-38(4)5/h15,17-19,21,23-25H,6-13,20H2,1-5H3,(H,41,42)
InChIKeyFPAOIMPSEMYHFC-UHFFFAOYSA-N
MW633.78 g/mol
LogP7.39
Rot. Bonds8

About 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-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 50905946) has the molecular formula C33H42F3N3O4S and a molecular weight of 633.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID50905946
Molecular FormulaC33H42F3N3O4S
Molecular Weight633.78 g/mol
Exact Mass633.28
IUPAC Name3-[[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
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C(F)(F)F)sc2C(=O)O)C2CCC(Oc3cc(CN(C)C)ccn3)CC2)CC1
InChIInChI=1S/C33H42F3N3O4S/c1-21-6-8-23(9-7-21)30(40)39(27-19-26(44-29(27)31(41)42)14-16-32(2,3)33(34,35)36)24-10-12-25(13-11-24)43-28-18-22(15-17-37-28)20-38(4)5/h15,17-19,21,23-25H,6-13,20H2,1-5H3,(H,41,42)
InChIKeyFPAOIMPSEMYHFC-UHFFFAOYSA-N
XLogP7.39
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 57.39
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-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 50905946) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C(F)(F)F)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-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is FPAOIMPSEMYHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N3O4S/c1-21-6-8-23(9-7-21)30(40)39(27-19-26(44-29(27)31(41)42)14-16-32(2,3)33(34,35)36)24-10-12-25(13-11-24)43-28-18-22(15-17-37-28)20-38(4)5/h15,17-19,21,23-25H,6-13,20H2,1-5H3,(H,41,42).
What are the key properties of 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-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 633.78 g/mol, XLogP of 7.39, 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-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 50905946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).