1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one

C26H30F6N2O2 — CID 11800025

IUPAC1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C26H30F6N2O2/c1-33(2)11-8-23(35)34-12-9-24(10-13-34,20-6-4-3-5-7-20)18-36-17-19-14-21(25(27,28)29)16-22(15-19)26(30,31)32/h3-7,14-16H,8-13,17-18H2,1-2H3
InChIKeyNKOVHEUFZWUOGZ-UHFFFAOYSA-N
MW516.53 g/mol
LogP5.75
Rot. Bonds8

About 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one

1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one (PubChem CID 11800025) has the molecular formula C26H30F6N2O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one
PubChem CID11800025
Molecular FormulaC26H30F6N2O2
Molecular Weight516.53 g/mol
Exact Mass516.22
IUPAC Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C26H30F6N2O2/c1-33(2)11-8-23(35)34-12-9-24(10-13-34,20-6-4-3-5-7-20)18-36-17-19-14-21(25(27,28)29)16-22(15-19)26(30,31)32/h3-7,14-16H,8-13,17-18H2,1-2H3
InChIKeyNKOVHEUFZWUOGZ-UHFFFAOYSA-N
XLogP5.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10047566
cis-1-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-pyrrolidin-2-one
CID 10128086
cis-N-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-acetamide
CID 10173872
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-methyl-4-phenyl-piperidine
CID 10502796
1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidin-1-yl]-2-pyrrolidin-1-yl-ethanone
CID 10101238
1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidin-1-yl]-2-dimethylamino-ethanone
CID 10720240
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 44444640
1-(4-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbonyl)piperidin-1-yl)ethanone
CID 44444643
4-[[[3,5-Bis(trifluoromethyl)benzyl]oxy]methyl]-4-phenylpiperidine-1-carboxylic acid tert-butyl ester
CID 10369316
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-phenethyl-4-phenyl-piperidine
CID 10602065
1-Acetyl-4-phenyl-4-[[[3,5-bis(trifluoromethyl)benzyl]oxy]methyl]piperidine
CID 10623791
1-Isopropyl-4-phenyl-4-[[[3,5-bis(trifluoromethyl)benzyl]oxy]methyl]piperidine
CID 10837611

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one (CID 11800025) is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one is CN(C)CCC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one?
The InChIKey is NKOVHEUFZWUOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N2O2/c1-33(2)11-8-23(35)34-12-9-24(10-13-34,20-6-4-3-5-7-20)18-36-17-19-14-21(25(27,28)29)16-22(15-19)26(30,31)32/h3-7,14-16H,8-13,17-18H2,1-2H3.
What are the key properties of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one?
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one has a molecular weight of 516.53 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 11800025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).