tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate

C32H36F6N4O3 — CID 86596439

About tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate

tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate (PubChem CID 86596439) has the molecular formula C32H36F6N4O3 and a molecular weight of 638.65 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate
• PubChem CID: 86596439
• Molecular Formula: C32H36F6N4O3
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.27
• IUPAC Name: tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate
• SMILES: Cc1ccc(C[C@@H]2CN(Cc3cnn(CC(=O)OC(C)(C)C)c3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C
• InChI: InChI=1S/C32H36F6N4O3/c1-20-6-7-22(10-21(20)2)11-27-18-40(16-23-15-39-41(17-23)19-28(43)45-30(3,4)5)8-9-42(27)29(44)24-12-25(31(33,34)35)14-26(13-24)32(36,37)38/h6-7,10,12-15,17,27H,8-9,11,16,18-19H2,1-5H3/t27-/m1/s1
• InChIKey: ILDQMKGSIZAKJP-HHHXNRCGSA-N
• XLogP: 6.45
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate (CID 86596439) is tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate is Cc1ccc(C[C@@H]2CN(Cc3cnn(CC(=O)OC(C)(C)C)c3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.

What is the InChIKey of tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate?

The InChIKey is ILDQMKGSIZAKJP-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H36F6N4O3/c1-20-6-7-22(10-21(20)2)11-27-18-40(16-23-15-39-41(17-23)19-28(43)45-30(3,4)5)8-9-42(27)29(44)24-12-25(31(33,34)35)14-26(13-24)32(36,37)38/h6-7,10,12-15,17,27H,8-9,11,16,18-19H2,1-5H3/t27-/m1/s1.

What are the key properties of tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate?

tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate has a molecular weight of 638.65 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 86596439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).