[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C24H22F6N4OS — CID 130342269

About [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 130342269) has the molecular formula C24H22F6N4OS and a molecular weight of 528.52 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 130342269
• Molecular Formula: C24H22F6N4OS
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.14
• IUPAC Name: [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: Cc1nc(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)c(-c2ccccc2F)s1
• InChI: InChI=1S/C24H22F6N4OS/c1-13-9-23(26,27)12-34(18(13)11-32-19-8-7-15(10-31-19)24(28,29)30)22(35)20-21(36-14(2)33-20)16-5-3-4-6-17(16)25/h3-8,10,13,18H,9,11-12H2,1-2H3,(H,31,32)/t13-,18?/m1/s1
• InChIKey: ACIBOQNCTXOADC-YJJYDOSJSA-N
• XLogP: 6.27
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 130342269) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)c(-c2ccccc2F)s1.

What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is ACIBOQNCTXOADC-YJJYDOSJSA-N. The full InChI is InChI=1S/C24H22F6N4OS/c1-13-9-23(26,27)12-34(18(13)11-32-19-8-7-15(10-31-19)24(28,29)30)22(35)20-21(36-14(2)33-20)16-5-3-4-6-17(16)25/h3-8,10,13,18H,9,11-12H2,1-2H3,(H,31,32)/t13-,18?/m1/s1.

What are the key properties of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 528.52 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 130342269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).