2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone

C33H31F3N2O2 — CID 142693874

IUPAC2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone
SMILESCOc1cccc(CNc2cc(C3CCCCN3C(=O)C(F)(F)F)ccc2-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C33H31F3N2O2/c1-40-28-11-7-8-23(20-28)22-37-30-21-27(31-12-5-6-19-38(31)32(39)33(34,35)36)17-18-29(30)26-15-13-25(14-16-26)24-9-3-2-4-10-24/h2-4,7-11,13-18,20-21,31,37H,5-6,12,19,22H2,1H3
InChIKeyUQDYQTWMDJQBSQ-UHFFFAOYSA-N
MW544.62 g/mol
LogP8.26
Rot. Bonds7

About 2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone (PubChem CID 142693874) has the molecular formula C33H31F3N2O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone
PubChem CID142693874
Molecular FormulaC33H31F3N2O2
Molecular Weight544.62 g/mol
Exact Mass544.23
IUPAC Name2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone
SMILESCOc1cccc(CNc2cc(C3CCCCN3C(=O)C(F)(F)F)ccc2-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C33H31F3N2O2/c1-40-28-11-7-8-23(20-28)22-37-30-21-27(31-12-5-6-19-38(31)32(39)33(34,35)36)17-18-29(30)26-15-13-25(14-16-26)24-9-3-2-4-10-24/h2-4,7-11,13-18,20-21,31,37H,5-6,12,19,22H2,1H3
InChIKeyUQDYQTWMDJQBSQ-UHFFFAOYSA-N
XLogP8.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076830
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
N-(3-ethylphenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86987252
2-(2-methoxyphenoxy)-1-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 124843390
2,2,2-trifluoro-1-[2-[6-(3-methoxyphenyl)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone
CID 134078572
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 125120944
(2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503231
2-[3-(2-aminoethoxy)phenyl]-1-[2-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 118765592

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone (CID 142693874) is 2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone is COc1cccc(CNc2cc(C3CCCCN3C(=O)C(F)(F)F)ccc2-c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone?
The InChIKey is UQDYQTWMDJQBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O2/c1-40-28-11-7-8-23(20-28)22-37-30-21-27(31-12-5-6-19-38(31)32(39)33(34,35)36)17-18-29(30)26-15-13-25(14-16-26)24-9-3-2-4-10-24/h2-4,7-11,13-18,20-21,31,37H,5-6,12,19,22H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone has a molecular weight of 544.62 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[3-[(3-methoxyphenyl)methylamino]-4-(4-phenylphenyl)phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 142693874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).