[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride

C19H19ClF5N3O — CID 24736003

IUPAC[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
SMILESCl.O=C(c1cnccc1C(F)(F)F)N1CCCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C19H18F5N3O.ClH/c20-14-8-13(9-15(21)10-14)12-26-4-1-5-27(7-6-26)18(28)16-11-25-3-2-17(16)19(22,23)24;/h2-3,8-11H,1,4-7,12H2;1H
InChIKeyMNAUNQXWOLHAHU-UHFFFAOYSA-N
MW435.82 g/mol
LogP4.15
Rot. Bonds3

About [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride

[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride (PubChem CID 24736003) has the molecular formula C19H19ClF5N3O and a molecular weight of 435.82 g/mol. Its IUPAC name is [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
PubChem CID24736003
Molecular FormulaC19H19ClF5N3O
Molecular Weight435.82 g/mol
Exact Mass435.11
IUPAC Name[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
SMILESCl.O=C(c1cnccc1C(F)(F)F)N1CCCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C19H18F5N3O.ClH/c20-14-8-13(9-15(21)10-14)12-26-4-1-5-27(7-6-26)18(28)16-11-25-3-2-17(16)19(22,23)24;/h2-3,8-11H,1,4-7,12H2;1H
InChIKeyMNAUNQXWOLHAHU-UHFFFAOYSA-N
XLogP4.15
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride with MolForge

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Related Compounds

[3-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
CID 24736032
[2-fluoro-6-(trifluoromethyl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 5092390
(2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
CID 24736038
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone
CID 24735217
1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91772318
6-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66850025
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone
CID 78844795
[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone
CID 118768297
[4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 71855110
(2-amino-5-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 154914602
(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride?
The IUPAC name of [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride (CID 24736003) is [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride.
What is the SMILES notation for [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride?
The canonical SMILES for [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride is Cl.O=C(c1cnccc1C(F)(F)F)N1CCCN(Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride?
The InChIKey is MNAUNQXWOLHAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N3O.ClH/c20-14-8-13(9-15(21)10-14)12-26-4-1-5-27(7-6-26)18(28)16-11-25-3-2-17(16)19(22,23)24;/h2-3,8-11H,1,4-7,12H2;1H.
What are the key properties of [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride?
[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride has a molecular weight of 435.82 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride is sourced from PubChem (CID 24736003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).