1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

C20H18F4N2O2 — CID 42377671

IUPAC1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cccc(F)c2)CCN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F4N2O2/c21-16-6-3-5-14(12-16)19(28)25-9-8-18(27)26(11-10-25)13-15-4-1-2-7-17(15)20(22,23)24/h1-7,12H,8-11,13H2
InChIKeyPDTOGWPWTHQQQI-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.72
Rot. Bonds3

About 1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 42377671) has the molecular formula C20H18F4N2O2 and a molecular weight of 394.37 g/mol. Its IUPAC name is 1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID42377671
Molecular FormulaC20H18F4N2O2
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Name1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cccc(F)c2)CCN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F4N2O2/c21-16-6-3-5-14(12-16)19(28)25-9-8-18(27)26(11-10-25)13-15-4-1-2-7-17(15)20(22,23)24/h1-7,12H,8-11,13H2
InChIKeyPDTOGWPWTHQQQI-UHFFFAOYSA-N
XLogP3.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42320171
4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26327517
1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one
CID 110873908
4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
CID 26342463
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2,4-dione
CID 79517938
1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26325331
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
pyridin-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 695033
4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 26358500
4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 42419626
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42430143

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 42377671) is 1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)c2cccc(F)c2)CCN1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is PDTOGWPWTHQQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O2/c21-16-6-3-5-14(12-16)19(28)25-9-8-18(27)26(11-10-25)13-15-4-1-2-7-17(15)20(22,23)24/h1-7,12H,8-11,13H2.
What are the key properties of 1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 394.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42377671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).