1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol

C28H37F2NO — CID 143107988

IUPAC1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESC=C1CCC(NCC(O)CCc2cc(F)cc(F)c2)(C2=CCC=CC(C(C)(C)C)=C2)CC1
InChIInChI=1S/C28H37F2NO/c1-20-11-13-28(14-12-20,23-8-6-5-7-22(17-23)27(2,3)4)31-19-26(32)10-9-21-15-24(29)18-25(30)16-21/h5,7-8,15-18,26,31-32H,1,6,9-14,19H2,2-4H3
InChIKeyVADYNXOLICQFHX-UHFFFAOYSA-N
MW441.61 g/mol
LogP6.58
Rot. Bonds7

About 1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol

1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (PubChem CID 143107988) has the molecular formula C28H37F2NO and a molecular weight of 441.61 g/mol. Its IUPAC name is 1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.

Molecular Properties

Compound Name1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
PubChem CID143107988
Molecular FormulaC28H37F2NO
Molecular Weight441.61 g/mol
Exact Mass441.28
IUPAC Name1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESC=C1CCC(NCC(O)CCc2cc(F)cc(F)c2)(C2=CCC=CC(C(C)(C)C)=C2)CC1
InChIInChI=1S/C28H37F2NO/c1-20-11-13-28(14-12-20,23-8-6-5-7-22(17-23)27(2,3)4)31-19-26(32)10-9-21-15-24(29)18-25(30)16-21/h5,7-8,15-18,26,31-32H,1,6,9-14,19H2,2-4H3
InChIKeyVADYNXOLICQFHX-UHFFFAOYSA-N
XLogP6.58
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 ≤ 56.58
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

1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 143083272
4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol
CID 59599296
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
dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate
CID 87451120
1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
CID 91176110
(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-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
CID 143083195
(2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
CID 70332672
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
(2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
CID 70332635

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The IUPAC name of 1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (CID 143107988) is 1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.
What is the SMILES notation for 1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The canonical SMILES for 1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is C=C1CCC(NCC(O)CCc2cc(F)cc(F)c2)(C2=CCC=CC(C(C)(C)C)=C2)CC1.
What is the InChIKey of 1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The InChIKey is VADYNXOLICQFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2NO/c1-20-11-13-28(14-12-20,23-8-6-5-7-22(17-23)27(2,3)4)31-19-26(32)10-9-21-15-24(29)18-25(30)16-21/h5,7-8,15-18,26,31-32H,1,6,9-14,19H2,2-4H3.
What are the key properties of 1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol has a molecular weight of 441.61 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(6-tert-butylcyclohepta-1,4,6-trien-1-yl)-4-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is sourced from PubChem (CID 143107988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).