3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one

C22H25F3N2O2 — CID 78840367

IUPAC3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25F3N2O2/c23-22(24,25)19-9-6-17(7-10-19)16-26-12-3-13-27(15-14-26)21(29)11-8-18-4-1-2-5-20(18)28/h1-2,4-7,9-10,28H,3,8,11-16H2
InChIKeyCVWHWEYEPRTSBR-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.08
Rot. Bonds5

About 3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one

3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 78840367) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID78840367
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25F3N2O2/c23-22(24,25)19-9-6-17(7-10-19)16-26-12-3-13-27(15-14-26)21(29)11-8-18-4-1-2-5-20(18)28/h1-2,4-7,9-10,28H,3,8,11-16H2
InChIKeyCVWHWEYEPRTSBR-UHFFFAOYSA-N
XLogP4.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840338
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 78840154
1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 78840368
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78829276
4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78876375
4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 112843927
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17468527
3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17465876
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one (CID 78840367) is 3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1ccccc1O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is CVWHWEYEPRTSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c23-22(24,25)19-9-6-17(7-10-19)16-26-12-3-13-27(15-14-26)21(29)11-8-18-4-1-2-5-20(18)28/h1-2,4-7,9-10,28H,3,8,11-16H2.
What are the key properties of 3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 406.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 78840367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).