[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C19H18F4N2O2 — CID 87029924

IUPAC[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H18F4N2O2/c20-15-4-6-16(7-5-15)24-10-1-11-25(13-12-24)18(26)14-2-8-17(9-3-14)27-19(21,22)23/h2-9H,1,10-13H2
InChIKeyJSWVZIHSPLHWAI-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.08
Rot. Bonds3

About [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 87029924) has the molecular formula C19H18F4N2O2 and a molecular weight of 382.36 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID87029924
Molecular FormulaC19H18F4N2O2
Molecular Weight382.36 g/mol
Exact Mass382.13
IUPAC Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H18F4N2O2/c20-15-4-6-16(7-5-15)24-10-1-11-25(13-12-24)18(26)14-2-8-17(9-3-14)27-19(21,22)23/h2-9H,1,10-13H2
InChIKeyJSWVZIHSPLHWAI-UHFFFAOYSA-N
XLogP4.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 86821428
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918263
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methanone
CID 71791623
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030110
(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86801395
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
[4-(4-aminophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 9161600
[4-(3-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 32522141
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
[4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030060

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 87029924) is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is JSWVZIHSPLHWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O2/c20-15-4-6-16(7-5-15)24-10-1-11-25(13-12-24)18(26)14-2-8-17(9-3-14)27-19(21,22)23/h2-9H,1,10-13H2.
What are the key properties of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 382.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 87029924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).