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

C27H28F3N3O5S2 — CID 25024295

IUPAC3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCOCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(NC(=O)c3cscn3)cc2)sc1C(=O)O
InChIInChI=1S/C27H28F3N3O5S2/c1-15(12-38-2)33(25(35)17-3-7-18(8-4-17)27(28,29)30)21-11-22(40-23(21)26(36)37)16-5-9-19(10-6-16)32-24(34)20-13-39-14-31-20/h5-6,9-11,13-15,17-18H,3-4,7-8,12H2,1-2H3,(H,32,34)(H,36,37)
InChIKeyGRAMZQORXDVMNV-UHFFFAOYSA-N
MW595.67 g/mol
LogP6.56
Rot. Bonds9

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

3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 25024295) has the molecular formula C27H28F3N3O5S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID25024295
Molecular FormulaC27H28F3N3O5S2
Molecular Weight595.67 g/mol
Exact Mass595.14
IUPAC Name3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCOCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(NC(=O)c3cscn3)cc2)sc1C(=O)O
InChIInChI=1S/C27H28F3N3O5S2/c1-15(12-38-2)33(25(35)17-3-7-18(8-4-17)27(28,29)30)21-11-22(40-23(21)26(36)37)16-5-9-19(10-6-16)32-24(34)20-13-39-14-31-20/h5-6,9-11,13-15,17-18H,3-4,7-8,12H2,1-2H3,(H,32,34)(H,36,37)
InChIKeyGRAMZQORXDVMNV-UHFFFAOYSA-N
XLogP6.56
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 25024295) is 3-[1-methoxypropan-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-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is COCC(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-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is GRAMZQORXDVMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5S2/c1-15(12-38-2)33(25(35)17-3-7-18(8-4-17)27(28,29)30)21-11-22(40-23(21)26(36)37)16-5-9-19(10-6-16)32-24(34)20-13-39-14-31-20/h5-6,9-11,13-15,17-18H,3-4,7-8,12H2,1-2H3,(H,32,34)(H,36,37).
What are the key properties of 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 595.67 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25024295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).