2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol

C26H28F4N2O — CID 143661399

IUPAC2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol
SMILESCC(O)(CC1=CCCC(CC2(C(F)(F)F)CCC2)=CN1)c1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C26H28F4N2O/c1-24(33,20-8-6-19(7-9-20)23-11-10-21(27)17-32-23)15-22-5-2-4-18(16-31-22)14-25(12-3-13-25)26(28,29)30/h5-11,16-17,31,33H,2-4,12-15H2,1H3
InChIKeyAWEXSKTVFBJCHZ-UHFFFAOYSA-N
MW460.52 g/mol
LogP6.76
Rot. Bonds6

About 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol

2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol (PubChem CID 143661399) has the molecular formula C26H28F4N2O and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol
PubChem CID143661399
Molecular FormulaC26H28F4N2O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol
SMILESCC(O)(CC1=CCCC(CC2(C(F)(F)F)CCC2)=CN1)c1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C26H28F4N2O/c1-24(33,20-8-6-19(7-9-20)23-11-10-21(27)17-32-23)15-22-5-2-4-18(16-31-22)14-25(12-3-13-25)26(28,29)30/h5-11,16-17,31,33H,2-4,12-15H2,1H3
InChIKeyAWEXSKTVFBJCHZ-UHFFFAOYSA-N
XLogP6.76
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol with MolForge

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Related Compounds

2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol
CID 143661322
1,1-difluoro-3-[5-(3-fluoro-3-methylbutan-2-yl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
CID 68667977
3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
CID 68668292
6-(4-fluorophenyl)-2-(5-fluoro-2-pyridinyl)-1,4-dihydropyrimidine
CID 123678257
4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenol
CID 136601832
2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethyl-4-[2-methyl-2-(trifluoromethyl)but-3-enyl]imidazole-1-sulfonamide
CID 66705626
1-(5-tert-butyl-1H-imidazol-2-yl)-2-[2-fluoro-4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
CID 59161979
2,2,2-trifluoro-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethanone
CID 59161928
2-(5-fluoro-2-pyridinyl)butan-2-ol
CID 83124844
4-(2,2-dimethylbutyl)-2-[1-[4-(5-fluoro-2-pyridinyl)phenyl]-2-hydroxypropan-2-yl]-N,N-dimethylimidazole-1-sulfonamide
CID 66705641
2-(5-fluoro-2-pyridinyl)-1-(1,3-thiazol-5-yl)propan-2-ol
CID 112642112
1-(4-tert-butylphenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65144980

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol?
The IUPAC name of 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol (CID 143661399) is 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol?
The canonical SMILES for 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol is CC(O)(CC1=CCCC(CC2(C(F)(F)F)CCC2)=CN1)c1ccc(-c2ccc(F)cn2)cc1.
What is the InChIKey of 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol?
The InChIKey is AWEXSKTVFBJCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N2O/c1-24(33,20-8-6-19(7-9-20)23-11-10-21(27)17-32-23)15-22-5-2-4-18(16-31-22)14-25(12-3-13-25)26(28,29)30/h5-11,16-17,31,33H,2-4,12-15H2,1H3.
What are the key properties of 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol?
2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol has a molecular weight of 460.52 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-[6-[[1-(trifluoromethyl)cyclobutyl]methyl]-4,5-dihydro-1H-azepin-2-yl]propan-2-ol is sourced from PubChem (CID 143661399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).