[4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone

C20H16ClF5N2O2 — CID 166358067

IUPAC[4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)N1CCCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C20H16ClF5N2O2/c21-16-5-2-12(20(24,25)26)10-15(16)19(30)28-7-1-6-27(8-9-28)18(29)14-4-3-13(22)11-17(14)23/h2-5,10-11H,1,6-9H2
InChIKeyFYWVTDSZBUWQFM-UHFFFAOYSA-N
MW446.80 g/mol
LogP4.63
Rot. Bonds2

About [4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone

[4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone (PubChem CID 166358067) has the molecular formula C20H16ClF5N2O2 and a molecular weight of 446.80 g/mol. Its IUPAC name is [4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone
PubChem CID166358067
Molecular FormulaC20H16ClF5N2O2
Molecular Weight446.80 g/mol
Exact Mass446.08
IUPAC Name[4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)N1CCCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C20H16ClF5N2O2/c21-16-5-2-12(20(24,25)26)10-15(16)19(30)28-7-1-6-27(8-9-28)18(29)14-4-3-13(22)11-17(14)23/h2-5,10-11H,1,6-9H2
InChIKeyFYWVTDSZBUWQFM-UHFFFAOYSA-N
XLogP4.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.80
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119418441
[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 110815115
[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 113078685
phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809187
(2,4-difluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 68625081
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342
[(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
CID 133110746

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone (CID 166358067) is [4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone is O=C(c1ccc(F)cc1F)N1CCCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of [4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is FYWVTDSZBUWQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF5N2O2/c21-16-5-2-12(20(24,25)26)10-15(16)19(30)28-7-1-6-27(8-9-28)18(29)14-4-3-13(22)11-17(14)23/h2-5,10-11H,1,6-9H2.
What are the key properties of [4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone?
[4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 446.80 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-5-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 166358067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).