3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

C26H26F3N3O4S2 — CID 25025280

IUPAC3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(NC(=O)c3cscn3)cc2)sc1C(=O)O
InChIInChI=1S/C26H26F3N3O4S2/c1-14(2)32(24(34)16-3-7-17(8-4-16)26(27,28)29)20-11-21(38-22(20)25(35)36)15-5-9-18(10-6-15)31-23(33)19-12-37-13-30-19/h5-6,9-14,16-17H,3-4,7-8H2,1-2H3,(H,31,33)(H,35,36)
InChIKeyPRVUZSFSDAOQGN-UHFFFAOYSA-N
MW565.64 g/mol
LogP6.93
Rot. Bonds7

About 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 25025280) has the molecular formula C26H26F3N3O4S2 and a molecular weight of 565.64 g/mol. Its IUPAC name is 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID25025280
Molecular FormulaC26H26F3N3O4S2
Molecular Weight565.64 g/mol
Exact Mass565.13
IUPAC Name3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(NC(=O)c3cscn3)cc2)sc1C(=O)O
InChIInChI=1S/C26H26F3N3O4S2/c1-14(2)32(24(34)16-3-7-17(8-4-16)26(27,28)29)20-11-21(38-22(20)25(35)36)15-5-9-18(10-6-15)31-23(33)19-12-37-13-30-19/h5-6,9-14,16-17H,3-4,7-8H2,1-2H3,(H,31,33)(H,35,36)
InChIKeyPRVUZSFSDAOQGN-UHFFFAOYSA-N
XLogP6.93
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]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-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 25025280) is 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is CC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(NC(=O)c3cscn3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is PRVUZSFSDAOQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4S2/c1-14(2)32(24(34)16-3-7-17(8-4-16)26(27,28)29)20-11-21(38-22(20)25(35)36)15-5-9-18(10-6-15)31-23(33)19-12-37-13-30-19/h5-6,9-14,16-17H,3-4,7-8H2,1-2H3,(H,31,33)(H,35,36).
What are the key properties of 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 565.64 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25025280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).