(Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide

C30H35F2N3O3 — CID 166844837

IUPAC(Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide
SMILESCCC(F)(F)c1cccc(NC(=O)/C(NO)=C(\C)NCc2ccc(OC)c(-c3c(C)cc(C)cc3C)c2)c1
InChIInChI=1S/C30H35F2N3O3/c1-7-30(31,32)23-9-8-10-24(16-23)34-29(36)28(35-37)21(5)33-17-22-11-12-26(38-6)25(15-22)27-19(3)13-18(2)14-20(27)4/h8-16,33,35,37H,7,17H2,1-6H3,(H,34,36)/b28-21-
InChIKeyNLGKUZJVNWGXMJ-HFTWOUSFSA-N
MW523.62 g/mol
LogP6.73
Rot. Bonds10

About (Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide

(Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide (PubChem CID 166844837) has the molecular formula C30H35F2N3O3 and a molecular weight of 523.62 g/mol. Its IUPAC name is (Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide
PubChem CID166844837
Molecular FormulaC30H35F2N3O3
Molecular Weight523.62 g/mol
Exact Mass523.26
IUPAC Name(Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide
SMILESCCC(F)(F)c1cccc(NC(=O)/C(NO)=C(\C)NCc2ccc(OC)c(-c3c(C)cc(C)cc3C)c2)c1
InChIInChI=1S/C30H35F2N3O3/c1-7-30(31,32)23-9-8-10-24(16-23)34-29(36)28(35-37)21(5)33-17-22-11-12-26(38-6)25(15-22)27-19(3)13-18(2)14-20(27)4/h8-16,33,35,37H,7,17H2,1-6H3,(H,34,36)/b28-21-
InChIKeyNLGKUZJVNWGXMJ-HFTWOUSFSA-N
XLogP6.73
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
CID 167525243
N-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2281299
dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate
CID 166845011
2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
CID 167525239
N-[(4-methoxy-3-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 43758496
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581
N-[3-(1,1-difluoropropyl)phenyl]-2-[4-methoxy-3-(3-methyl-2-pyridinyl)phenyl]-5-methyl-1H-imidazole-4-carboxamide
CID 175202525
2-(3-cyclohexyl-4-methoxyphenyl)-N-[3-(1,1-difluoropropyl)phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide
CID 166844729
[4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate
CID 175376762
N-[3-(1,1-difluoropropyl)phenyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)-6-(2-phenylethyl)phenyl]-5-methyl-1H-imidazole-4-carboxamide
CID 175376789
N-[(3-methoxy-4-propoxyphenyl)methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56553002
N'-(2-methoxy-5-methylphenyl)-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 108955782

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide?
The IUPAC name of (Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide (CID 166844837) is (Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide.
What is the SMILES notation for (Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide?
The canonical SMILES for (Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide is CCC(F)(F)c1cccc(NC(=O)/C(NO)=C(\C)NCc2ccc(OC)c(-c3c(C)cc(C)cc3C)c2)c1.
What is the InChIKey of (Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide?
The InChIKey is NLGKUZJVNWGXMJ-HFTWOUSFSA-N. The full InChI is InChI=1S/C30H35F2N3O3/c1-7-30(31,32)23-9-8-10-24(16-23)34-29(36)28(35-37)21(5)33-17-22-11-12-26(38-6)25(15-22)27-19(3)13-18(2)14-20(27)4/h8-16,33,35,37H,7,17H2,1-6H3,(H,34,36)/b28-21-.
What are the key properties of (Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide?
(Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide has a molecular weight of 523.62 g/mol, XLogP of 6.73, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(1,1-difluoropropyl)phenyl]-2-(hydroxyamino)-3-[[4-methoxy-3-(2,4,6-trimethylphenyl)phenyl]methylamino]but-2-enamide is sourced from PubChem (CID 166844837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).