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

C20H21ClF3N3O — CID 74228046

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)ccc1Cl)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H21ClF3N3O/c21-18-6-5-16(20(22,23)24)12-15(18)13-19(28)27-9-3-8-26(10-11-27)14-17-4-1-2-7-25-17/h1-2,4-7,12H,3,8-11,13-14H2
InChIKeyIHTPQSNTQHMEMH-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.03
Rot. Bonds4

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

2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 74228046) has the molecular formula C20H21ClF3N3O and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID74228046
Molecular FormulaC20H21ClF3N3O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)ccc1Cl)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H21ClF3N3O/c21-18-6-5-16(20(22,23)24)12-15(18)13-19(28)27-9-3-8-26(10-11-27)14-17-4-1-2-7-25-17/h1-2,4-7,12H,3,8-11,13-14H2
InChIKeyIHTPQSNTQHMEMH-UHFFFAOYSA-N
XLogP4.03
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3436857
[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 74227518
3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55447654
2-[2,4-bis(trifluoromethyl)phenyl]-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3314625
2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 166427945
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
N-(3,4-dichlorophenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184514
[2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate
CID 3808346
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 11952114
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
2-(methylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869774
1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91772318

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 74228046) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1cc(C(F)(F)F)ccc1Cl)N1CCCN(Cc2ccccn2)CC1.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is IHTPQSNTQHMEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c21-18-6-5-16(20(22,23)24)12-15(18)13-19(28)27-9-3-8-26(10-11-27)14-17-4-1-2-7-25-17/h1-2,4-7,12H,3,8-11,13-14H2.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 411.86 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 74228046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).