4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C29H27F5N2O2 — CID 91543093

IUPAC4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESO=C(CCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H27F5N2O2/c30-24-8-4-21(5-9-24)27(22-6-10-25(31)11-7-22)12-13-28(37)36-16-14-26(15-17-36)35-38-19-20-2-1-3-23(18-20)29(32,33)34/h1-11,14,18,27,35H,12-13,15-17,19H2
InChIKeyIFWJPQNCFIHZNI-UHFFFAOYSA-N
MW530.54 g/mol
LogP6.73
Rot. Bonds9

About 4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 91543093) has the molecular formula C29H27F5N2O2 and a molecular weight of 530.54 g/mol. Its IUPAC name is 4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID91543093
Molecular FormulaC29H27F5N2O2
Molecular Weight530.54 g/mol
Exact Mass530.20
IUPAC Name4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESO=C(CCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H27F5N2O2/c30-24-8-4-21(5-9-24)27(22-6-10-25(31)11-7-22)12-13-28(37)36-16-14-26(15-17-36)35-38-19-20-2-1-3-23(18-20)29(32,33)34/h1-11,14,18,27,35H,12-13,15-17,19H2
InChIKeyIFWJPQNCFIHZNI-UHFFFAOYSA-N
XLogP6.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4,4-Bis-(4-fluorophenyl)butyryl]piperidin-4-one O-(3-trifluoromethylbenzyl)oxime
CID 57992629
(3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 90695883
5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 90712028
2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90748155
1-[4,4-bis(4-fluorophenyl)butyl]-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine
CID 90754443
1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90858910
(2S)-2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 90988977
3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91031036
1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one
CID 91119894
phenyl-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 91137670
2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide
CID 91148577
4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 91273862

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 91543093) is 4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is O=C(CCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is IFWJPQNCFIHZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N2O2/c30-24-8-4-21(5-9-24)27(22-6-10-25(31)11-7-22)12-13-28(37)36-16-14-26(15-17-36)35-38-19-20-2-1-3-23(18-20)29(32,33)34/h1-11,14,18,27,35H,12-13,15-17,19H2.
What are the key properties of 4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 530.54 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-fluorophenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 91543093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).