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

C25H25F2N3O4S2 — CID 25026875

IUPAC3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(F)F)c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C25H25F2N3O4S2/c1-14-2-4-16(5-3-14)24(32)30(11-21(26)27)19-10-20(36-22(19)25(33)34)15-6-8-17(9-7-15)29-23(31)18-12-35-13-28-18/h6-10,12-14,16,21H,2-5,11H2,1H3,(H,29,31)(H,33,34)
InChIKeyYREUHIFVZYFDEU-UHFFFAOYSA-N
MW533.62 g/mol
LogP6.25
Rot. Bonds8

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

3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 25026875) has the molecular formula C25H25F2N3O4S2 and a molecular weight of 533.62 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID25026875
Molecular FormulaC25H25F2N3O4S2
Molecular Weight533.62 g/mol
Exact Mass533.13
IUPAC Name3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC(F)F)c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C25H25F2N3O4S2/c1-14-2-4-16(5-3-14)24(32)30(11-21(26)27)19-10-20(36-22(19)25(33)34)15-6-8-17(9-7-15)29-23(31)18-12-35-13-28-18/h6-10,12-14,16,21H,2-5,11H2,1H3,(H,29,31)(H,33,34)
InChIKeyYREUHIFVZYFDEU-UHFFFAOYSA-N
XLogP6.25
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 25026875) is 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC(F)F)c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is YREUHIFVZYFDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4S2/c1-14-2-4-16(5-3-14)24(32)30(11-21(26)27)19-10-20(36-22(19)25(33)34)15-6-8-17(9-7-15)29-23(31)18-12-35-13-28-18/h6-10,12-14,16,21H,2-5,11H2,1H3,(H,29,31)(H,33,34).
What are the key properties of 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 533.62 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25026875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).