N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide

C28H33F2N5O3 — CID 11656601

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCON=C1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(-n3cccn3)c2)CC1
InChIInChI=1S/C28H33F2N5O3/c1-19(36)33-26(15-20-13-22(29)17-23(30)14-20)27(37)18-31-28(9-7-24(8-10-28)34-38-2)21-5-3-6-25(16-21)35-12-4-11-32-35/h3-6,11-14,16-17,26-27,31,37H,7-10,15,18H2,1-2H3,(H,33,36)/b34-24-
InChIKeyGDACDWRQKBNVSU-BCJTWVECSA-N
MW525.60 g/mol
LogP3.62
Rot. Bonds10

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 11656601) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID11656601
Molecular FormulaC28H33F2N5O3
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCON=C1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(-n3cccn3)c2)CC1
InChIInChI=1S/C28H33F2N5O3/c1-19(36)33-26(15-20-13-22(29)17-23(30)14-20)27(37)18-31-28(9-7-24(8-10-28)34-38-2)21-5-3-6-25(16-21)35-12-4-11-32-35/h3-6,11-14,16-17,26-27,31,37H,7-10,15,18H2,1-2H3,(H,33,36)/b34-24-
InChIKeyGDACDWRQKBNVSU-BCJTWVECSA-N
XLogP3.62
TPSA100.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (CID 11656601) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is CON=C1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(-n3cccn3)c2)CC1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is GDACDWRQKBNVSU-BCJTWVECSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c1-19(36)33-26(15-20-13-22(29)17-23(30)14-20)27(37)18-31-28(9-7-24(8-10-28)34-38-2)21-5-3-6-25(16-21)35-12-4-11-32-35/h3-6,11-14,16-17,26-27,31,37H,7-10,15,18H2,1-2H3,(H,33,36)/b34-24-.
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 525.60 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-pyrazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 11656601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).