N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C32H31F2N3O3S — CID 142982584

About N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 142982584) has the molecular formula C32H31F2N3O3S and a molecular weight of 575.68 g/mol. Its IUPAC name is N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 142982584
• Molecular Formula: C32H31F2N3O3S
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.21
• IUPAC Name: N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CC(F)(F)c1cccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)CCc4ccc(O)cc4)CC3)n2)c1
• InChI: InChI=1S/C32H31F2N3O3S/c1-32(33,34)24-6-4-5-23(19-24)26-7-2-3-8-27(26)35-30(40)28-20-41-31(36-28)22-15-17-37(18-16-22)29(39)14-11-21-9-12-25(38)13-10-21/h2-10,12-13,19-20,22,38H,11,14-18H2,1H3,(H,35,40)
• InChIKey: BTSFKWKTKQPLNG-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 142982584) is N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is CC(F)(F)c1cccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)CCc4ccc(O)cc4)CC3)n2)c1.

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

The InChIKey is BTSFKWKTKQPLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O3S/c1-32(33,34)24-6-4-5-23(19-24)26-7-2-3-8-27(26)35-30(40)28-20-41-31(36-28)22-15-17-37(18-16-22)29(39)14-11-21-9-12-25(38)13-10-21/h2-10,12-13,19-20,22,38H,11,14-18H2,1H3,(H,35,40).

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

N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 575.68 g/mol, XLogP of 7.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142982584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).