[2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C19H19F4N3O — CID 5092390

IUPAC[2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1c(F)cccc1C(F)(F)F)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C19H19F4N3O/c20-16-4-1-3-15(19(21,22)23)17(16)18(27)26-10-2-9-25(11-12-26)13-14-5-7-24-8-6-14/h1,3-8H,2,9-13H2
InChIKeyJWGGYAZNHFBMPS-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.59
Rot. Bonds3

About [2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

[2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 5092390) has the molecular formula C19H19F4N3O and a molecular weight of 381.37 g/mol. Its IUPAC name is [2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID5092390
Molecular FormulaC19H19F4N3O
Molecular Weight381.37 g/mol
Exact Mass381.15
IUPAC Name[2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1c(F)cccc1C(F)(F)F)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C19H19F4N3O/c20-16-4-1-3-15(19(21,22)23)17(16)18(27)26-10-2-9-25(11-12-26)13-14-5-7-24-8-6-14/h1,3-8H,2,9-13H2
InChIKeyJWGGYAZNHFBMPS-UHFFFAOYSA-N
XLogP3.59
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 24736003
1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 110709172
(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 91792759
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 114561026
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91772318
2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70741660
(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 5092390) is [2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1c(F)cccc1C(F)(F)F)N1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of [2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JWGGYAZNHFBMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O/c20-16-4-1-3-15(19(21,22)23)17(16)18(27)26-10-2-9-25(11-12-26)13-14-5-7-24-8-6-14/h1,3-8H,2,9-13H2.
What are the key properties of [2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
[2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 381.37 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 5092390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).