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

C25H25F5N4O2S — CID 167042725

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

[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 167042725) has the molecular formula C25H25F5N4O2S and a molecular weight of 540.56 g/mol. Its IUPAC name is [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 167042725
• Molecular Formula: C25H25F5N4O2S
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.16
• IUPAC Name: [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: COc1ccc(-c2sc(C)nc2C(=O)N2CC(F)(F)CC(C)[C@H]2CNc2ccc(C(F)(F)F)cn2)cc1
• InChI: InChI=1S/C25H25F5N4O2S/c1-14-10-24(26,27)13-34(19(14)12-32-20-9-6-17(11-31-20)25(28,29)30)23(35)21-22(37-15(2)33-21)16-4-7-18(36-3)8-5-16/h4-9,11,14,19H,10,12-13H2,1-3H3,(H,31,32)/t14?,19-/m1/s1
• InChIKey: ZOBKHFFAAVWBIH-JANGERMGSA-N
• XLogP: 6.14
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 167042725) is [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

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

The canonical SMILES for [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is COc1ccc(-c2sc(C)nc2C(=O)N2CC(F)(F)CC(C)[C@H]2CNc2ccc(C(F)(F)F)cn2)cc1.

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

The InChIKey is ZOBKHFFAAVWBIH-JANGERMGSA-N. The full InChI is InChI=1S/C25H25F5N4O2S/c1-14-10-24(26,27)13-34(19(14)12-32-20-9-6-17(11-31-20)25(28,29)30)23(35)21-22(37-15(2)33-21)16-4-7-18(36-3)8-5-16/h4-9,11,14,19H,10,12-13H2,1-3H3,(H,31,32)/t14?,19-/m1/s1.

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

[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 540.56 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 167042725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).