N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine

C26H21F2N3O — CID 76671564

IUPACN-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine
SMILESCc1ccccc1C(CC(=NO)c1cc(F)cc(F)c1)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C26H21F2N3O/c1-17-4-2-3-5-24(17)25(13-26(31-32)20-10-22(27)12-23(28)11-20)19-8-6-18(7-9-19)21-14-29-16-30-15-21/h2-12,14-16,25,32H,13H2,1H3
InChIKeyOYTNCUIYIPPWNV-UHFFFAOYSA-N
MW429.47 g/mol
LogP6.13
Rot. Bonds6

About N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine

N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine (PubChem CID 76671564) has the molecular formula C26H21F2N3O and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine
PubChem CID76671564
Molecular FormulaC26H21F2N3O
Molecular Weight429.47 g/mol
Exact Mass429.17
IUPAC NameN-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine
SMILESCc1ccccc1C(CC(=NO)c1cc(F)cc(F)c1)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C26H21F2N3O/c1-17-4-2-3-5-24(17)25(13-26(31-32)20-10-22(27)12-23(28)11-20)19-8-6-18(7-9-19)21-14-29-16-30-15-21/h2-12,14-16,25,32H,13H2,1H3
InChIKeyOYTNCUIYIPPWNV-UHFFFAOYSA-N
XLogP6.13
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propan-1-one
CID 90339605
4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 152775617
4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 140573965
[4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate
CID 136988106
N-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridazin-4-ylpropylidene]hydroxylamine
CID 154041535
2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 159290468
4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 86661019
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097737
N-[3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(4-methylsulfonylphenyl)propylidene]hydroxylamine
CID 173039118
5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one
CID 173006381
N-[1-(2-fluoro-6-methyl-4-pyridinyl)-3,3-diphenylpropylidene]hydroxylamine
CID 154041459
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one
CID 87097902

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine (CID 76671564) is N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine is Cc1ccccc1C(CC(=NO)c1cc(F)cc(F)c1)c1ccc(-c2cncnc2)cc1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine?
The InChIKey is OYTNCUIYIPPWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O/c1-17-4-2-3-5-24(17)25(13-26(31-32)20-10-22(27)12-23(28)11-20)19-8-6-18(7-9-19)21-14-29-16-30-15-21/h2-12,14-16,25,32H,13H2,1H3.
What are the key properties of N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine?
N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine has a molecular weight of 429.47 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine is sourced from PubChem (CID 76671564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).