3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

C27H28F3N3O4S2 — CID 25024117

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)c(C(F)(F)F)c3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H28F3N3O4S2/c1-14(2)33(25(35)16-6-4-15(3)5-7-16)21-11-22(39-23(21)26(36)37)17-8-9-19(18(10-17)27(28,29)30)32-24(34)20-12-38-13-31-20/h8-16H,4-7H2,1-3H3,(H,32,34)(H,36,37)
InChIKeyYLGCSEYNPQVSMF-UHFFFAOYSA-N
MW579.67 g/mol
LogP7.41
Rot. Bonds7

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

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 25024117) has the molecular formula C27H28F3N3O4S2 and a molecular weight of 579.67 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
PubChem CID25024117
Molecular FormulaC27H28F3N3O4S2
Molecular Weight579.67 g/mol
Exact Mass579.15
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)c(C(F)(F)F)c3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H28F3N3O4S2/c1-14(2)33(25(35)16-6-4-15(3)5-7-16)21-11-22(39-23(21)26(36)37)17-8-9-19(18(10-17)27(28,29)30)32-24(34)20-12-38-13-31-20/h8-16H,4-7H2,1-3H3,(H,32,34)(H,36,37)
InChIKeyYLGCSEYNPQVSMF-UHFFFAOYSA-N
XLogP7.41
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (CID 25024117) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)c(C(F)(F)F)c3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is YLGCSEYNPQVSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4S2/c1-14(2)33(25(35)16-6-4-15(3)5-7-16)21-11-22(39-23(21)26(36)37)17-8-9-19(18(10-17)27(28,29)30)32-24(34)20-12-38-13-31-20/h8-16H,4-7H2,1-3H3,(H,32,34)(H,36,37).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 579.67 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25024117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).