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

C27H26F3N3O4S2 — CID 25025279

IUPAC3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1ccc(-c2cc(N(CC3CC3)C(=O)C3CCC(C(F)(F)F)CC3)c(C(=O)O)s2)cc1)c1cscn1
InChIInChI=1S/C27H26F3N3O4S2/c28-27(29,30)18-7-3-17(4-8-18)25(35)33(12-15-1-2-15)21-11-22(39-23(21)26(36)37)16-5-9-19(10-6-16)32-24(34)20-13-38-14-31-20/h5-6,9-11,13-15,17-18H,1-4,7-8,12H2,(H,32,34)(H,36,37)
InChIKeyJSEXGWAFBQZRKZ-UHFFFAOYSA-N
MW577.65 g/mol
LogP6.93
Rot. Bonds8

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

3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 25025279) has the molecular formula C27H26F3N3O4S2 and a molecular weight of 577.65 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID25025279
Molecular FormulaC27H26F3N3O4S2
Molecular Weight577.65 g/mol
Exact Mass577.13
IUPAC Name3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1ccc(-c2cc(N(CC3CC3)C(=O)C3CCC(C(F)(F)F)CC3)c(C(=O)O)s2)cc1)c1cscn1
InChIInChI=1S/C27H26F3N3O4S2/c28-27(29,30)18-7-3-17(4-8-18)25(35)33(12-15-1-2-15)21-11-22(39-23(21)26(36)37)16-5-9-19(10-6-16)32-24(34)20-13-38-14-31-20/h5-6,9-11,13-15,17-18H,1-4,7-8,12H2,(H,32,34)(H,36,37)
InChIKeyJSEXGWAFBQZRKZ-UHFFFAOYSA-N
XLogP6.93
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 25025279) is 3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is O=C(Nc1ccc(-c2cc(N(CC3CC3)C(=O)C3CCC(C(F)(F)F)CC3)c(C(=O)O)s2)cc1)c1cscn1.
What is the InChIKey of 3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is JSEXGWAFBQZRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4S2/c28-27(29,30)18-7-3-17(4-8-18)25(35)33(12-15-1-2-15)21-11-22(39-23(21)26(36)37)16-5-9-19(10-6-16)32-24(34)20-13-38-14-31-20/h5-6,9-11,13-15,17-18H,1-4,7-8,12H2,(H,32,34)(H,36,37).
What are the key properties of 3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 577.65 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25025279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).