trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

C19H21F3N2O2S — CID 52536385

About trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 52536385) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
• PubChem CID: 52536385
• Molecular Formula: C19H21F3N2O2S
• Molecular Weight: 398.45 g/mol
• Exact Mass: 398.13
• IUPAC Name: trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
• SMILES: COc1ccc(-c2nc(NC(=O)[C@@H]3CCCC[C@H]3C(F)(F)F)sc2C)cc1
• InChI: InChI=1S/C19H21F3N2O2S/c1-11-16(12-7-9-13(26-2)10-8-12)23-18(27-11)24-17(25)14-5-3-4-6-15(14)19(20,21)22/h7-10,14-15H,3-6H2,1-2H3,(H,23,24,25)/t14-,15-/m1/s1
• InChIKey: BMFPLULSWJFUSU-HUUCEWRRSA-N
• XLogP: 5.43
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.45
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 52536385) is trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is COc1ccc(-c2nc(NC(=O)[C@@H]3CCCC[C@H]3C(F)(F)F)sc2C)cc1.

What is the InChIKey of trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?

The InChIKey is BMFPLULSWJFUSU-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c1-11-16(12-7-9-13(26-2)10-8-12)23-18(27-11)24-17(25)14-5-3-4-6-15(14)19(20,21)22/h7-10,14-15H,3-6H2,1-2H3,(H,23,24,25)/t14-,15-/m1/s1.

What are the key properties of trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?

trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 398.45 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 52536385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).