[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C19H18ClF4N3O — CID 74227518

IUPAC[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(Cl)c1F)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C19H18ClF4N3O/c20-16-11-13(19(22,23)24)10-15(17(16)21)18(28)27-7-3-6-26(8-9-27)12-14-4-1-2-5-25-14/h1-2,4-5,10-11H,3,6-9,12H2
InChIKeyLUJLULSKQRRNLS-UHFFFAOYSA-N
MW415.82 g/mol
LogP4.24
Rot. Bonds3

About [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 74227518) has the molecular formula C19H18ClF4N3O and a molecular weight of 415.82 g/mol. Its IUPAC name is [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID74227518
Molecular FormulaC19H18ClF4N3O
Molecular Weight415.82 g/mol
Exact Mass415.11
IUPAC Name[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(Cl)c1F)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C19H18ClF4N3O/c20-16-11-13(19(22,23)24)10-15(17(16)21)18(28)27-7-3-6-26(8-9-27)12-14-4-1-2-5-25-14/h1-2,4-5,10-11H,3,6-9,12H2
InChIKeyLUJLULSKQRRNLS-UHFFFAOYSA-N
XLogP4.24
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 74228046
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3853391
quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78829355
(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 46974593
(5-amino-2-methylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 120647849
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 166427945
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone
CID 55447565
3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 71941109

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 74227518) is [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(Cl)c1F)N1CCCN(Cc2ccccn2)CC1.
What is the InChIKey of [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is LUJLULSKQRRNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N3O/c20-16-11-13(19(22,23)24)10-15(17(16)21)18(28)27-7-3-6-26(8-9-27)12-14-4-1-2-5-25-14/h1-2,4-5,10-11H,3,6-9,12H2.
What are the key properties of [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 415.82 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 74227518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).