4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal

C19H16F6N2O2 — CID 19367016

IUPAC4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal
SMILESO=CCC(CNCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1
InChIInChI=1S/C19H16F6N2O2/c20-18(21,22)15-7-14(8-16(9-15)19(23,24)25)17(29)11-27-10-13(3-6-28)12-1-4-26-5-2-12/h1-2,4-9,13,27H,3,10-11H2
InChIKeyXJFZPZZJCYJPRN-UHFFFAOYSA-N
MW418.34 g/mol
LogP4.26
Rot. Bonds8

About 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal

4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal (PubChem CID 19367016) has the molecular formula C19H16F6N2O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal.

Molecular Properties

Compound Name4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal
PubChem CID19367016
Molecular FormulaC19H16F6N2O2
Molecular Weight418.34 g/mol
Exact Mass418.11
IUPAC Name4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal
SMILESO=CCC(CNCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1
InChIInChI=1S/C19H16F6N2O2/c20-18(21,22)15-7-14(8-16(9-15)19(23,24)25)17(29)11-27-10-13(3-6-28)12-1-4-26-5-2-12/h1-2,4-9,13,27H,3,10-11H2
InChIKeyXJFZPZZJCYJPRN-UHFFFAOYSA-N
XLogP4.26
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-4-ylpentanedial
CID 21411773
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889737
(2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 161114173
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000
dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate
CID 134957298
1-[3,5-bis(trifluoromethyl)phenyl]-2-thiophen-2-ylethanone
CID 146008691
3-[2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828929
N-[(2S)-2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 174876495
(3R)-3-fluoro-3-[4-(trifluoromethyl)phenyl]propanal
CID 168907438
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
3-(4-fluorophenyl)-4-(methylamino)butanal
CID 59011239
N-(1-pyridin-4-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272046

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal?
The IUPAC name of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal (CID 19367016) is 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal.
What is the SMILES notation for 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal?
The canonical SMILES for 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal is O=CCC(CNCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1.
What is the InChIKey of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal?
The InChIKey is XJFZPZZJCYJPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O2/c20-18(21,22)15-7-14(8-16(9-15)19(23,24)25)17(29)11-27-10-13(3-6-28)12-1-4-26-5-2-12/h1-2,4-9,13,27H,3,10-11H2.
What are the key properties of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal?
4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal has a molecular weight of 418.34 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethyl]amino]-3-pyridin-4-ylbutanal is sourced from PubChem (CID 19367016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).