3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

C25H24F3N3O4S2 — CID 25024694

IUPAC3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(F)(F)F)c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C25H24F3N3O4S2/c1-14-2-4-16(5-3-14)23(33)31(12-25(26,27)28)19-10-20(37-21(19)24(34)35)15-6-8-17(9-7-15)30-22(32)18-11-36-13-29-18/h6-11,13-14,16H,2-5,12H2,1H3,(H,30,32)(H,34,35)
InChIKeyKMGVXKOJUFGXNU-UHFFFAOYSA-N
MW551.61 g/mol
LogP6.54
Rot. Bonds7

About 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 25024694) has the molecular formula C25H24F3N3O4S2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID25024694
Molecular FormulaC25H24F3N3O4S2
Molecular Weight551.61 g/mol
Exact Mass551.12
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(F)(F)F)c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C25H24F3N3O4S2/c1-14-2-4-16(5-3-14)23(33)31(12-25(26,27)28)19-10-20(37-21(19)24(34)35)15-6-8-17(9-7-15)30-22(32)18-11-36-13-29-18/h6-11,13-14,16H,2-5,12H2,1H3,(H,30,32)(H,34,35)
InChIKeyKMGVXKOJUFGXNU-UHFFFAOYSA-N
XLogP6.54
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 25024694) is 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC(F)(F)F)c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is KMGVXKOJUFGXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4S2/c1-14-2-4-16(5-3-14)23(33)31(12-25(26,27)28)19-10-20(37-21(19)24(34)35)15-6-8-17(9-7-15)30-22(32)18-11-36-13-29-18/h6-11,13-14,16H,2-5,12H2,1H3,(H,30,32)(H,34,35).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 551.61 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25024694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).