1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol

C28H37F2NO — CID 143083272

IUPAC1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESC=C1CCCC(NCC(O)CCc2cc(F)cc(F)c2)(c2cc(C)cc(C(C)(C)C)c2)C1
InChIInChI=1S/C28H37F2NO/c1-19-7-6-10-28(17-19,23-12-20(2)11-22(15-23)27(3,4)5)31-18-26(32)9-8-21-13-24(29)16-25(30)14-21/h11-16,26,31-32H,1,6-10,17-18H2,2-5H3
InChIKeyBJYIYFGVPOOPKT-UHFFFAOYSA-N
MW441.61 g/mol
LogP6.48
Rot. Bonds7

About 1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol

1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (PubChem CID 143083272) has the molecular formula C28H37F2NO and a molecular weight of 441.61 g/mol. Its IUPAC name is 1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.

Molecular Properties

Compound Name1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
PubChem CID143083272
Molecular FormulaC28H37F2NO
Molecular Weight441.61 g/mol
Exact Mass441.28
IUPAC Name1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESC=C1CCCC(NCC(O)CCc2cc(F)cc(F)c2)(c2cc(C)cc(C(C)(C)C)c2)C1
InChIInChI=1S/C28H37F2NO/c1-19-7-6-10-28(17-19,23-12-20(2)11-22(15-23)27(3,4)5)31-18-26(32)9-8-21-13-24(29)16-25(30)14-21/h11-16,26,31-32H,1,6-10,17-18H2,2-5H3
InChIKeyBJYIYFGVPOOPKT-UHFFFAOYSA-N
XLogP6.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
N-[3-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-2-hydroxypropyl]acetamide;ethane;1-ethyl-3,5-difluorobenzene
CID 143107955
1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 143107988
N-[4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591290
1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 59599249
(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 70333011
(2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol
CID 143083162
(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
CID 143083258
4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol
CID 59599296
4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
CID 143083195
dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate
CID 87451120
1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride
CID 161498021

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The IUPAC name of 1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (CID 143083272) is 1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.
What is the SMILES notation for 1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The canonical SMILES for 1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is C=C1CCCC(NCC(O)CCc2cc(F)cc(F)c2)(c2cc(C)cc(C(C)(C)C)c2)C1.
What is the InChIKey of 1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The InChIKey is BJYIYFGVPOOPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2NO/c1-19-7-6-10-28(17-19,23-12-20(2)11-22(15-23)27(3,4)5)31-18-26(32)9-8-21-13-24(29)16-25(30)14-21/h11-16,26,31-32H,1,6-10,17-18H2,2-5H3.
What are the key properties of 1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol has a molecular weight of 441.61 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is sourced from PubChem (CID 143083272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).