1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C32H27F9N2O2 — CID 173346661

About 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 173346661) has the molecular formula C32H27F9N2O2 and a molecular weight of 642.56 g/mol. Its IUPAC name is 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 173346661
• Molecular Formula: C32H27F9N2O2
• Molecular Weight: 642.56 g/mol
• Exact Mass: 642.19
• IUPAC Name: 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: Cc1ccc(C[C@@H]2CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C
• InChI: InChI=1S/C32H27F9N2O2/c1-19-3-4-22(13-20(19)2)14-27-18-42(28(44)10-7-21-5-8-24(9-6-21)30(33,34)35)11-12-43(27)29(45)23-15-25(31(36,37)38)17-26(16-23)32(39,40)41/h3-10,13,15-17,27H,11-12,14,18H2,1-2H3/t27-/m1/s1
• InChIKey: PATTXGDUZBCVFH-HHHXNRCGSA-N
• XLogP: 7.97
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.56
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 173346661) is 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1ccc(C[C@@H]2CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.

What is the InChIKey of 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is PATTXGDUZBCVFH-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H27F9N2O2/c1-19-3-4-22(13-20(19)2)14-27-18-42(28(44)10-7-21-5-8-24(9-6-21)30(33,34)35)11-12-43(27)29(45)23-15-25(31(36,37)38)17-26(16-23)32(39,40)41/h3-10,13,15-17,27H,11-12,14,18H2,1-2H3/t27-/m1/s1.

What are the key properties of 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 642.56 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 173346661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).