2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde

C24H20F2N2O3 — CID 156814341

IUPAC2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde
SMILESO=CCc1cc(C(=O)c2ccc(F)cc2)ccc1N1CCC(Oc2ncccc2F)C1
InChIInChI=1S/C24H20F2N2O3/c25-19-6-3-16(4-7-19)23(30)18-5-8-22(17(14-18)10-13-29)28-12-9-20(15-28)31-24-21(26)2-1-11-27-24/h1-8,11,13-14,20H,9-10,12,15H2
InChIKeyLBQVBPDCZDPEIH-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.99
Rot. Bonds7

About 2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde

2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde (PubChem CID 156814341) has the molecular formula C24H20F2N2O3 and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde
PubChem CID156814341
Molecular FormulaC24H20F2N2O3
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde
SMILESO=CCc1cc(C(=O)c2ccc(F)cc2)ccc1N1CCC(Oc2ncccc2F)C1
InChIInChI=1S/C24H20F2N2O3/c25-19-6-3-16(4-7-19)23(30)18-5-8-22(17(14-18)10-13-29)28-12-9-20(15-28)31-24-21(26)2-1-11-27-24/h1-8,11,13-14,20H,9-10,12,15H2
InChIKeyLBQVBPDCZDPEIH-UHFFFAOYSA-N
XLogP3.99
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid
CID 72736167
(R)-4-(3-Hydroxypyrrolidin-1-yl)-3-(pyridin-3-yl)-N-(4-(trifluoromethoxy)phenyl)benzamide
CID 118195245
piperidino[2-({1-[3-(trifluoromethyl)benzoyl]tetrahydro-1H-pyrrol-3-yl}oxy)-3-pyridyl]methanone
CID 91913930
(4-(1H-pyrrol-1-yl)phenyl)(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)methanone
CID 71798688
(S)-3-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-2-carboxamide
CID 156814402
(S)-5-(trifluoromethyl)-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814447
[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone
CID 156814495
(S)-2-(1-(biphenyl-2-yl)pyrrolidin-3-yloxy)-5-(trifluoromethyl)pyridine
CID 156814535
5-(hydroxy(phenyl)methyl)-2-((S)-3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814539
(S)-1-(3''-(hydroxymethyl)-4''-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-2-yl)ethanone
CID 156814545
(S)-3''-(hydroxymethyl)-4''-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-4-carboxamide
CID 156814607
(S)-(4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-yl)methanamine
CID 156814659

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde?
The IUPAC name of 2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde (CID 156814341) is 2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde is O=CCc1cc(C(=O)c2ccc(F)cc2)ccc1N1CCC(Oc2ncccc2F)C1.
What is the InChIKey of 2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde?
The InChIKey is LBQVBPDCZDPEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O3/c25-19-6-3-16(4-7-19)23(30)18-5-8-22(17(14-18)10-13-29)28-12-9-20(15-28)31-24-21(26)2-1-11-27-24/h1-8,11,13-14,20H,9-10,12,15H2.
What are the key properties of 2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde?
2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde has a molecular weight of 422.43 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorobenzoyl)-2-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde is sourced from PubChem (CID 156814341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).