(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone

C20H18F4N2O2 — CID 108544244

IUPAC(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H18F4N2O2/c21-15-8-6-14(7-9-15)18(27)25-10-3-11-26(13-12-25)19(28)16-4-1-2-5-17(16)20(22,23)24/h1-2,4-9H,3,10-13H2
InChIKeyKBKHIYJWRUZKEQ-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.83
Rot. Bonds2

About (4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone

(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone (PubChem CID 108544244) has the molecular formula C20H18F4N2O2 and a molecular weight of 394.37 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
PubChem CID108544244
Molecular FormulaC20H18F4N2O2
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Name(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H18F4N2O2/c21-15-8-6-14(7-9-15)18(27)25-10-3-11-26(13-12-25)19(28)16-4-1-2-5-17(16)20(22,23)24/h1-2,4-9H,3,10-13H2
InChIKeyKBKHIYJWRUZKEQ-UHFFFAOYSA-N
XLogP3.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108547591
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
(3,4-difluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 46424509
2-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083235
N-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 108555137
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55558490
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 131702225
[4-(diethylaminomethyl)phenyl]-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 55652403
N-[4-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 46415747

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone (CID 108544244) is (4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KBKHIYJWRUZKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O2/c21-15-8-6-14(7-9-15)18(27)25-10-3-11-26(13-12-25)19(28)16-4-1-2-5-17(16)20(22,23)24/h1-2,4-9H,3,10-13H2.
What are the key properties of (4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone?
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 394.37 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108544244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).