3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride

C27H27ClF3NO3 — CID 56678623

IUPAC3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.Cl
InChIInChI=1S/C27H26F3NO3.ClH/c1-33-25-13-12-22(34-27(28,29)30)16-21(25)17-31-15-14-24(32)23(18-31)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20;/h2-13,16,23,26H,14-15,17-18H2,1H3;1H
InChIKeyZAPUNXSSTPLPNC-UHFFFAOYSA-N
MW505.96 g/mol
LogP6.24
Rot. Bonds7

About 3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride

3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride (PubChem CID 56678623) has the molecular formula C27H27ClF3NO3 and a molecular weight of 505.96 g/mol. Its IUPAC name is 3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride
PubChem CID56678623
Molecular FormulaC27H27ClF3NO3
Molecular Weight505.96 g/mol
Exact Mass505.16
IUPAC Name3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.Cl
InChIInChI=1S/C27H26F3NO3.ClH/c1-33-25-13-12-22(34-27(28,29)30)16-21(25)17-31-15-14-24(32)23(18-31)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20;/h2-13,16,23,26H,14-15,17-18H2,1H3;1H
InChIKeyZAPUNXSSTPLPNC-UHFFFAOYSA-N
XLogP6.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[Bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one
CID 56662745
3-[Bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride
CID 56668400
3-Benzhydryl-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-one;hydrochloride
CID 56676453
Ethyl 1-(2,5-dimethoxybenzyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate
CID 16190080
3-[Bis(4-fluorophenyl)methyl]-1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride
CID 56658035
3-[Bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
CID 56661420
3-[Bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride
CID 56668398
3-[Bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
CID 56671912
3-[Bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride
CID 56675289
3-[Bis(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
CID 56678484
3-[Bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
CID 56678622
3-[Bis(4-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
CID 56681829

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride?
The IUPAC name of 3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride (CID 56678623) is 3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for 3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride?
The canonical SMILES for 3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride is COc1ccc(OC(F)(F)F)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.Cl.
What is the InChIKey of 3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride?
The InChIKey is ZAPUNXSSTPLPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO3.ClH/c1-33-25-13-12-22(34-27(28,29)30)16-21(25)17-31-15-14-24(32)23(18-31)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20;/h2-13,16,23,26H,14-15,17-18H2,1H3;1H.
What are the key properties of 3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride?
3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride has a molecular weight of 505.96 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 56678623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).