1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde

C30H29F3N2O2 — CID 174630006

IUPAC1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde
SMILESO=CC1N(CC(=O)N2CC(c3ccc(C(F)(F)F)cc3)C2)CCCC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29F3N2O2/c31-30(32,33)26-14-12-22(13-15-26)23-18-35(19-23)28(37)20-34-17-7-16-29(27(34)21-36,24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-15,21,23,27H,7,16-20H2
InChIKeyJTGAJVLEFHLICN-UHFFFAOYSA-N
MW506.57 g/mol
LogP5.28
Rot. Bonds6

About 1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde

1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde (PubChem CID 174630006) has the molecular formula C30H29F3N2O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde
PubChem CID174630006
Molecular FormulaC30H29F3N2O2
Molecular Weight506.57 g/mol
Exact Mass506.22
IUPAC Name1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde
SMILESO=CC1N(CC(=O)N2CC(c3ccc(C(F)(F)F)cc3)C2)CCCC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29F3N2O2/c31-30(32,33)26-14-12-22(13-15-26)23-18-35(19-23)28(37)20-34-17-7-16-29(27(34)21-36,24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-15,21,23,27H,7,16-20H2
InChIKeyJTGAJVLEFHLICN-UHFFFAOYSA-N
XLogP5.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.28
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

4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
CID 146000553
3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 175289207
1-[2-oxo-2-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethyl]-3-phenylpiperidine-2-carbaldehyde
CID 174629960
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]-3-phenylurea
CID 154839225
1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one
CID 67357691
1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 159789290
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid
CID 120551044
1-(2,2-diphenylcyclopropyl)-4-(trifluoromethyl)benzene
CID 11473198
1-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]ethyl]cyclobutane-1-carboxylic acid
CID 120551770
1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one
CID 57396818
5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
CID 175777425
3,3,3-trifluoro-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 126796221

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde?
The IUPAC name of 1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde (CID 174630006) is 1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde.
What is the SMILES notation for 1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde?
The canonical SMILES for 1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde is O=CC1N(CC(=O)N2CC(c3ccc(C(F)(F)F)cc3)C2)CCCC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde?
The InChIKey is JTGAJVLEFHLICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O2/c31-30(32,33)26-14-12-22(13-15-26)23-18-35(19-23)28(37)20-34-17-7-16-29(27(34)21-36,24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-15,21,23,27H,7,16-20H2.
What are the key properties of 1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde?
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde has a molecular weight of 506.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde is sourced from PubChem (CID 174630006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).