(3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde

C22H23FN2O2 — CID 174642869

IUPAC(3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde
SMILESO=CC1[C@H](c2ccccc2)CCCN1CC(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C22H23FN2O2/c23-19-9-8-17-12-25(13-18(17)11-19)22(27)14-24-10-4-7-20(21(24)15-26)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,15,20-21H,4,7,10,12-14H2/t20-,21?/m0/s1
InChIKeyFUZBHYIOQVXGRM-BGERDNNASA-N
MW366.44 g/mol
LogP3.12
Rot. Bonds4

About (3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde

(3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde (PubChem CID 174642869) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is (3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde
PubChem CID174642869
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name(3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde
SMILESO=CC1[C@H](c2ccccc2)CCCN1CC(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C22H23FN2O2/c23-19-9-8-17-12-25(13-18(17)11-19)22(27)14-24-10-4-7-20(21(24)15-26)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,15,20-21H,4,7,10,12-14H2/t20-,21?/m0/s1
InChIKeyFUZBHYIOQVXGRM-BGERDNNASA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.12
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

Epsiprantel
CID 72026
2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
(2S)-2-Amino-2-cyclohexyl-1-(1,3-dihydro-2H-isoindol-2-YL)ethanone
CID 17751406
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 25027805
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 57402221
(S)-4-phenyl-1-(3-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-2(1H)-yl)butan-1-one
CID 44358443
1-Cycloheptyl-3-(4-fluorophenyl)-4-(2-phenylethyl)piperazine-2,5-dione
CID 3292138
(10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 11610835
(10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 11697109
N-({1-[(4-Fluorophenyl)methyl]piperidin-4-YL}methyl)-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)pentanamide
CID 16020520
1-[(S)-3-(Pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-trifluoromethyl-phenyl)-ethanone
CID 44358125
5-Phenyl-1-[(S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pentan-1-one
CID 44358297

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde?
The IUPAC name of (3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde (CID 174642869) is (3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde.
What is the SMILES notation for (3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde?
The canonical SMILES for (3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde is O=CC1[C@H](c2ccccc2)CCCN1CC(=O)N1Cc2ccc(F)cc2C1.
What is the InChIKey of (3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde?
The InChIKey is FUZBHYIOQVXGRM-BGERDNNASA-N. The full InChI is InChI=1S/C22H23FN2O2/c23-19-9-8-17-12-25(13-18(17)11-19)22(27)14-24-10-4-7-20(21(24)15-26)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,15,20-21H,4,7,10,12-14H2/t20-,21?/m0/s1.
What are the key properties of (3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde?
(3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde has a molecular weight of 366.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-phenylpiperidine-2-carbaldehyde is sourced from PubChem (CID 174642869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).