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

C27H25ClF5NO3 — CID 56668400

IUPAC3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C27H24F5NO3.ClH/c1-35-25-11-10-22(36-27(30,31)32)14-19(25)15-33-13-12-24(34)23(16-33)26(17-2-6-20(28)7-3-17)18-4-8-21(29)9-5-18;/h2-11,14,23,26H,12-13,15-16H2,1H3;1H
InChIKeyUCQXSJFXXFQJII-UHFFFAOYSA-N
MW541.94 g/mol
LogP6.52
Rot. Bonds7

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

3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride (PubChem CID 56668400) has the molecular formula C27H25ClF5NO3 and a molecular weight of 541.94 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride
PubChem CID56668400
Molecular FormulaC27H25ClF5NO3
Molecular Weight541.94 g/mol
Exact Mass541.14
IUPAC Name3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C27H24F5NO3.ClH/c1-35-25-11-10-22(36-27(30,31)32)14-19(25)15-33-13-12-24(34)23(16-33)26(17-2-6-20(28)7-3-17)18-4-8-21(29)9-5-18;/h2-11,14,23,26H,12-13,15-16H2,1H3;1H
InChIKeyUCQXSJFXXFQJII-UHFFFAOYSA-N
XLogP6.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.94
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one;dihydrochloride
CID 23025460
1-[(5-amino-2-methoxyphenyl)methyl]-3-benzhydrylpiperidin-4-one
CID 23025461
5-benzhydryl-7-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 22674571
N-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)-2-methylpropanamide
CID 46054319
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 31129600
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 112771065
4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 87678132
1-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 82159596
(3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol
CID 56887437

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride (CID 56668400) is 3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride is COc1ccc(OC(F)(F)F)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride?
The InChIKey is UCQXSJFXXFQJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5NO3.ClH/c1-35-25-11-10-22(36-27(30,31)32)14-19(25)15-33-13-12-24(34)23(16-33)26(17-2-6-20(28)7-3-17)18-4-8-21(29)9-5-18;/h2-11,14,23,26H,12-13,15-16H2,1H3;1H.
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride?
3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride has a molecular weight of 541.94 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methyl]-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 56668400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).