[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene

C28H28F3N5O4S — CID 162068198

About [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene

[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene (PubChem CID 162068198) has the molecular formula C28H28F3N5O4S and a molecular weight of 587.62 g/mol. Its IUPAC name is [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene.

Molecular Properties

• Compound Name: [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene
• PubChem CID: 162068198
• Molecular Formula: C28H28F3N5O4S
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.18
• IUPAC Name: [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)O)cs2)CC1.c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C16H18F3N5O3S.C12H10O/c1-9-6-11(16(17,18)19)22-24(9)7-13(25)23-4-2-10(3-5-23)14-20-12(8-28-14)21-15(26)27;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6,8,10,21H,2-5,7H2,1H3,(H,26,27);1-10H
• InChIKey: ZASPVJDWOBAKKG-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene?

The IUPAC name of [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene (CID 162068198) is [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene.

What is the SMILES notation for [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene?

The canonical SMILES for [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)O)cs2)CC1.c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene?

The InChIKey is ZASPVJDWOBAKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O3S.C12H10O/c1-9-6-11(16(17,18)19)22-24(9)7-13(25)23-4-2-10(3-5-23)14-20-12(8-28-14)21-15(26)27;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6,8,10,21H,2-5,7H2,1H3,(H,26,27);1-10H.

What are the key properties of [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene?

[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene has a molecular weight of 587.62 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]carbamic acid;phenoxybenzene is sourced from PubChem (CID 162068198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).