1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone

C27H30F6N2O2 — CID 10101238

IUPAC1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C27H30F6N2O2/c28-26(29,30)22-14-20(15-23(16-22)27(31,32)33)18-37-19-25(21-6-2-1-3-7-21)8-12-35(13-9-25)24(36)17-34-10-4-5-11-34/h1-3,6-7,14-16H,4-5,8-13,17-19H2
InChIKeyABRLODMDKOBAGA-UHFFFAOYSA-N
MW528.54 g/mol
LogP5.90
Rot. Bonds7

About 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone

1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 10101238) has the molecular formula C27H30F6N2O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID10101238
Molecular FormulaC27H30F6N2O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C27H30F6N2O2/c28-26(29,30)22-14-20(15-23(16-22)27(31,32)33)18-37-19-25(21-6-2-1-3-7-21)8-12-35(13-9-25)24(36)17-34-10-4-5-11-34/h1-3,6-7,14-16H,4-5,8-13,17-19H2
InChIKeyABRLODMDKOBAGA-UHFFFAOYSA-N
XLogP5.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-1-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-pyrrolidin-2-one
CID 10128086
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]-3-dimethylamino-propan-1-one
CID 11800025
2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)cyclopentyl)(methyl)amino)-1-morpholinoethanone
CID 22885704
1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidin-1-yl]-2-dimethylamino-ethanone
CID 10720240
2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)cyclopentyl)(methyl)amino)-1-(pyrrolidin-1-yl)ethanone
CID 44415808
2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)cyclopentyl)(methyl)amino)-1-(4-methylpiperazin-1-yl)ethanone
CID 44415840
1-(4-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbonyl)piperazin-1-yl)ethanone
CID 44444671
4-[[[3,5-Bis(trifluoromethyl)benzyl]oxy]methyl]-4-phenylpiperidine-1-carboxylic acid tert-butyl ester
CID 10369316
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
1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidin-1-yl]-4-dimethylamino-butan-1-one
CID 10626048

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 10101238) is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)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]-2-pyrrolidin-1-ylethanone?
The InChIKey is ABRLODMDKOBAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O2/c28-26(29,30)22-14-20(15-23(16-22)27(31,32)33)18-37-19-25(21-6-2-1-3-7-21)8-12-35(13-9-25)24(36)17-34-10-4-5-11-34/h1-3,6-7,14-16H,4-5,8-13,17-19H2.
What are the key properties of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 528.54 g/mol, XLogP of 5.90, 7 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]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 10101238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).