N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C38H41F2N3O2S — CID 142983036

About N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 142983036) has the molecular formula C38H41F2N3O2S and a molecular weight of 641.83 g/mol. Its IUPAC name is N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 142983036
• Molecular Formula: C38H41F2N3O2S
• Molecular Weight: 641.83 g/mol
• Exact Mass: 641.29
• IUPAC Name: N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CC(F)(F)c1ccc(-c2ccccc2CC(=O)N2CCC(c3nc(C(=O)NCC4(Cc5ccccc5)CCCC4)cs3)CC2)cc1
• InChI: InChI=1S/C38H41F2N3O2S/c1-37(39,40)31-15-13-28(14-16-31)32-12-6-5-11-30(32)23-34(44)43-21-17-29(18-22-43)36-42-33(25-46-36)35(45)41-26-38(19-7-8-20-38)24-27-9-3-2-4-10-27/h2-6,9-16,25,29H,7-8,17-24,26H2,1H3,(H,41,45)
• InChIKey: ZRZSNRDFHONEMS-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.83
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 142983036) is N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is CC(F)(F)c1ccc(-c2ccccc2CC(=O)N2CCC(c3nc(C(=O)NCC4(Cc5ccccc5)CCCC4)cs3)CC2)cc1.

What is the InChIKey of N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is ZRZSNRDFHONEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N3O2S/c1-37(39,40)31-15-13-28(14-16-31)32-12-6-5-11-30(32)23-34(44)43-21-17-29(18-22-43)36-42-33(25-46-36)35(45)41-26-38(19-7-8-20-38)24-27-9-3-2-4-10-27/h2-6,9-16,25,29H,7-8,17-24,26H2,1H3,(H,41,45).

What are the key properties of N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 641.83 g/mol, XLogP of 8.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[2-[4-(1,1-difluoroethyl)phenyl]phenyl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142983036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).