1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol

C20H24F3N3O2 — CID 74225377

IUPAC1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
SMILESOC(COc1ccccc1)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H24F3N3O2/c21-20(22,23)16-7-8-19(24-13-16)26-10-4-9-25(11-12-26)14-17(27)15-28-18-5-2-1-3-6-18/h1-3,5-8,13,17,27H,4,9-12,14-15H2
InChIKeyOQVJKEFMCQCWQS-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.05
Rot. Bonds6

About 1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol

1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 74225377) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
PubChem CID74225377
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
SMILESOC(COc1ccccc1)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H24F3N3O2/c21-20(22,23)16-7-8-19(24-13-16)26-10-4-9-25(11-12-26)14-17(27)15-28-18-5-2-1-3-6-18/h1-3,5-8,13,17,27H,4,9-12,14-15H2
InChIKeyOQVJKEFMCQCWQS-UHFFFAOYSA-N
XLogP3.05
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol with MolForge

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Related Compounds

1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 24512424
(1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
CID 34192750
(2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol
CID 124873223
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766
N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46054141
2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 27122809
1-(4-phenylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2940158
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917
(1R)-1-(4-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 7189249
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221

Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of 1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol (CID 74225377) is 1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for 1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for 1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol is OC(COc1ccccc1)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is OQVJKEFMCQCWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c21-20(22,23)16-7-8-19(24-13-16)26-10-4-9-25(11-12-26)14-17(27)15-28-18-5-2-1-3-6-18/h1-3,5-8,13,17,27H,4,9-12,14-15H2.
What are the key properties of 1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol?
1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 395.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 74225377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).