1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol

C27H36F2N2O2 — CID 11590669

IUPAC1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol
SMILESCC(CC(O)CNC1(c2cccc(C(C)(C)C)c2)CCC(=NO)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H36F2N2O2/c1-18(19-13-22(28)16-23(29)14-19)12-25(32)17-30-27(10-8-24(31-33)9-11-27)21-7-5-6-20(15-21)26(2,3)4/h5-7,13-16,18,25,30,32-33H,8-12,17H2,1-4H3/b31-24-
InChIKeyUBAQFORLRKAXND-QLTSDVKISA-N
MW458.59 g/mol
LogP6.01
Rot. Bonds7

About 1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol

1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol (PubChem CID 11590669) has the molecular formula C27H36F2N2O2 and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol.

Molecular Properties

Compound Name1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol
PubChem CID11590669
Molecular FormulaC27H36F2N2O2
Molecular Weight458.59 g/mol
Exact Mass458.27
IUPAC Name1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol
SMILESCC(CC(O)CNC1(c2cccc(C(C)(C)C)c2)CCC(=NO)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H36F2N2O2/c1-18(19-13-22(28)16-23(29)14-19)12-25(32)17-30-27(10-8-24(31-33)9-11-27)21-7-5-6-20(15-21)26(2,3)4/h5-7,13-16,18,25,30,32-33H,8-12,17H2,1-4H3/b31-24-
InChIKeyUBAQFORLRKAXND-QLTSDVKISA-N
XLogP6.01
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 56.01
H-Bond Donors ≤ 53
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

3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 143171428
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 70333011
N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143171385
N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide
CID 143107527
N-[(2S,3S)-4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87872559
N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225
dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate
CID 87451120
4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 11591970
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
CID 91176110

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol?
The IUPAC name of 1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol (CID 11590669) is 1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol.
What is the SMILES notation for 1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol?
The canonical SMILES for 1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol is CC(CC(O)CNC1(c2cccc(C(C)(C)C)c2)CCC(=NO)CC1)c1cc(F)cc(F)c1.
What is the InChIKey of 1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol?
The InChIKey is UBAQFORLRKAXND-QLTSDVKISA-N. The full InChI is InChI=1S/C27H36F2N2O2/c1-18(19-13-22(28)16-23(29)14-19)12-25(32)17-30-27(10-8-24(31-33)9-11-27)21-7-5-6-20(15-21)26(2,3)4/h5-7,13-16,18,25,30,32-33H,8-12,17H2,1-4H3/b31-24-.
What are the key properties of 1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol?
1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol has a molecular weight of 458.59 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-4-(3,5-difluorophenyl)pentan-2-ol is sourced from PubChem (CID 11590669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).