2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide

C31H32ClF3N4OS — CID 44534589

About 2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide

2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 44534589) has the molecular formula C31H32ClF3N4OS and a molecular weight of 601.14 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 44534589
• Molecular Formula: C31H32ClF3N4OS
• Molecular Weight: 601.14 g/mol
• Exact Mass: 600.19
• IUPAC Name: 2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1
• InChI: InChI=1S/C31H32ClF3N4OS/c32-26-15-21(31(33,34)35)7-10-24(26)30-38-28(18-41-30)29(40)37-22-8-5-19(6-9-22)17-39-13-11-20(12-14-39)25-16-36-27-4-2-1-3-23(25)27/h1-4,7,10,15-16,18-20,22,36H,5-6,8-9,11-14,17H2,(H,37,40)
• InChIKey: VRDUPMWPDXKROC-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.14
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 44534589) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide is O=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1.

What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide?

The InChIKey is VRDUPMWPDXKROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N4OS/c32-26-15-21(31(33,34)35)7-10-24(26)30-38-28(18-41-30)29(40)37-22-8-5-19(6-9-22)17-39-13-11-20(12-14-39)25-16-36-27-4-2-1-3-23(25)27/h1-4,7,10,15-16,18-20,22,36H,5-6,8-9,11-14,17H2,(H,37,40).

What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide?

2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 601.14 g/mol, XLogP of 8.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 44534589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).