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

C29H33F2N3O3S — CID 11512223

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCON=C1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(-c3ccsc3)c2)CC1
InChIInChI=1S/C29H33F2N3O3S/c1-19(35)33-27(14-20-12-24(30)16-25(31)13-20)28(36)17-32-29(9-6-26(7-10-29)34-37-2)23-5-3-4-21(15-23)22-8-11-38-18-22/h3-5,8,11-13,15-16,18,27-28,32,36H,6-7,9-10,14,17H2,1-2H3,(H,33,35)/b34-26-
InChIKeyNCFQDASILMKTTN-CLIDGEQKSA-N
MW541.66 g/mol
LogP5.16
Rot. Bonds10

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

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 11512223) has the molecular formula C29H33F2N3O3S and a molecular weight of 541.66 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID11512223
Molecular FormulaC29H33F2N3O3S
Molecular Weight541.66 g/mol
Exact Mass541.22
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCON=C1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(-c3ccsc3)c2)CC1
InChIInChI=1S/C29H33F2N3O3S/c1-19(35)33-27(14-20-12-24(30)16-25(31)13-20)28(36)17-32-29(9-6-26(7-10-29)34-37-2)23-5-3-4-21(15-23)22-8-11-38-18-22/h3-5,8,11-13,15-16,18,27-28,32,36H,6-7,9-10,14,17H2,1-2H3,(H,33,35)/b34-26-
InChIKeyNCFQDASILMKTTN-CLIDGEQKSA-N
XLogP5.16
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide
CID 11671203
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-yl]acetamide
CID 58591392
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(furan-3-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68667805
N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591525
N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143171385
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
CID 68540572
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302
[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
CID 70332629

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (CID 11512223) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-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-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is CON=C1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(-c3ccsc3)c2)CC1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is NCFQDASILMKTTN-CLIDGEQKSA-N. The full InChI is InChI=1S/C29H33F2N3O3S/c1-19(35)33-27(14-20-12-24(30)16-25(31)13-20)28(36)17-32-29(9-6-26(7-10-29)34-37-2)23-5-3-4-21(15-23)22-8-11-38-18-22/h3-5,8,11-13,15-16,18,27-28,32,36H,6-7,9-10,14,17H2,1-2H3,(H,33,35)/b34-26-.
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 541.66 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 11512223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).