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

C20H23F4N3O2 — CID 24512424

IUPAC1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
SMILESOC(COc1ccc(F)cc1)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H23F4N3O2/c21-16-3-5-18(6-4-16)29-14-17(28)13-26-8-1-9-27(11-10-26)19-7-2-15(12-25-19)20(22,23)24/h2-7,12,17,28H,1,8-11,13-14H2
InChIKeyBUQHKPOVDAZNHU-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.19
Rot. Bonds6

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

1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 24512424) has the molecular formula C20H23F4N3O2 and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
PubChem CID24512424
Molecular FormulaC20H23F4N3O2
Molecular Weight413.42 g/mol
Exact Mass413.17
IUPAC Name1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
SMILESOC(COc1ccc(F)cc1)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H23F4N3O2/c21-16-3-5-18(6-4-16)29-14-17(28)13-26-8-1-9-27(11-10-26)19-7-2-15(12-25-19)20(22,23)24/h2-7,12,17,28H,1,8-11,13-14H2
InChIKeyBUQHKPOVDAZNHU-UHFFFAOYSA-N
XLogP3.19
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 74225377
(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
(1R)-1-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
CID 34192750
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26653251
1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 87013325
1-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 3702315
1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 19005868
(2S)-1-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-3-phenoxypropan-2-ol
CID 124873223
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
(2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid
CID 95858871
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of 1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol (CID 24512424) is 1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol is OC(COc1ccc(F)cc1)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is BUQHKPOVDAZNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3O2/c21-16-3-5-18(6-4-16)29-14-17(28)13-26-8-1-9-27(11-10-26)19-7-2-15(12-25-19)20(22,23)24/h2-7,12,17,28H,1,8-11,13-14H2.
What are the key properties of 1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol?
1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 413.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 24512424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).