1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde

C23H23F3N2O2 — CID 174629960

IUPAC1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde
SMILESO=CC1C(c2ccccc2)CCCN1CC(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C23H23F3N2O2/c24-23(25,26)19-9-8-17-12-28(13-18(17)11-19)22(30)14-27-10-4-7-20(21(27)15-29)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,15,20-21H,4,7,10,12-14H2
InChIKeyRXGGETRRQNCTPS-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.99
Rot. Bonds4

About 1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde

1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde (PubChem CID 174629960) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde
PubChem CID174629960
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde
SMILESO=CC1C(c2ccccc2)CCCN1CC(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C23H23F3N2O2/c24-23(25,26)19-9-8-17-12-28(13-18(17)11-19)22(30)14-27-10-4-7-20(21(27)15-29)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,15,20-21H,4,7,10,12-14H2
InChIKeyRXGGETRRQNCTPS-UHFFFAOYSA-N
XLogP3.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one
CID 57396818
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde
CID 174630006
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 71940009
5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione
CID 156823113
1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129471274
[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanamine
CID 178136681
2-oxo-3-[2-[4-(trifluoromethyl)phenyl]cyclobutyl]propanoic acid
CID 66867722
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
CID 19379348
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154724594
2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid
CID 167773817
[(2R)-piperidin-2-yl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 138057289
N-[2-oxo-2-[[1-(2-oxo-2-piperazin-1-ylethyl)pyrrolidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 68752385

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde?
The IUPAC name of 1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde (CID 174629960) is 1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde.
What is the SMILES notation for 1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde?
The canonical SMILES for 1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde is O=CC1C(c2ccccc2)CCCN1CC(=O)N1Cc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde?
The InChIKey is RXGGETRRQNCTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c24-23(25,26)19-9-8-17-12-28(13-18(17)11-19)22(30)14-27-10-4-7-20(21(27)15-29)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,15,20-21H,4,7,10,12-14H2.
What are the key properties of 1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde?
1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde has a molecular weight of 416.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde is sourced from PubChem (CID 174629960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).