ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate

C31H36F3N3O4 — CID 175350151

About ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate

ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate (PubChem CID 175350151) has the molecular formula C31H36F3N3O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate
• PubChem CID: 175350151
• Molecular Formula: C31H36F3N3O4
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.27
• IUPAC Name: ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate
• SMILES: CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)N2CCCC(C(=O)OCC)C2)cc1
• InChI: InChI=1S/C31H36F3N3O4/c1-5-8-27(41-26-15-20(3)28(21(4)16-26)37-19-25(17-35-37)31(32,33)34)22-10-12-23(13-11-22)29(38)36-14-7-9-24(18-36)30(39)40-6-2/h10-13,15-17,19,24,27H,5-9,14,18H2,1-4H3/t24?,27-/m0/s1
• InChIKey: KGMWBVASJRRMHU-WKDCXCOVSA-N
• XLogP: 6.84
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate (CID 175350151) is ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate is CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)N2CCCC(C(=O)OCC)C2)cc1.

What is the InChIKey of ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate?

The InChIKey is KGMWBVASJRRMHU-WKDCXCOVSA-N. The full InChI is InChI=1S/C31H36F3N3O4/c1-5-8-27(41-26-15-20(3)28(21(4)16-26)37-19-25(17-35-37)31(32,33)34)22-10-12-23(13-11-22)29(38)36-14-7-9-24(18-36)30(39)40-6-2/h10-13,15-17,19,24,27H,5-9,14,18H2,1-4H3/t24?,27-/m0/s1.

What are the key properties of ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate?

ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 571.64 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 175350151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).