1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone

C21H23ClF3N3O3 — CID 46469484

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
SMILESCOc1cccc(COCC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C21H23ClF3N3O3/c1-30-17-5-2-4-15(10-17)13-31-14-19(29)27-6-3-7-28(9-8-27)20-18(22)11-16(12-26-20)21(23,24)25/h2,4-5,10-12H,3,6-9,13-14H2,1H3
InChIKeyJAUSOJFMPZZLBS-UHFFFAOYSA-N
MW457.88 g/mol
LogP4.02
Rot. Bonds6

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone (PubChem CID 46469484) has the molecular formula C21H23ClF3N3O3 and a molecular weight of 457.88 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
PubChem CID46469484
Molecular FormulaC21H23ClF3N3O3
Molecular Weight457.88 g/mol
Exact Mass457.14
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
SMILESCOc1cccc(COCC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C21H23ClF3N3O3/c1-30-17-5-2-4-15(10-17)13-31-14-19(29)27-6-3-7-28(9-8-27)20-18(22)11-16(12-26-20)21(23,24)25/h2,4-5,10-12H,3,6-9,13-14H2,1H3
InChIKeyJAUSOJFMPZZLBS-UHFFFAOYSA-N
XLogP4.02
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone with MolForge

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Related Compounds

[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylacetate
CID 55319526
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 31710438
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46469565
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate
CID 31710302
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 46562493
4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
CID 55733737
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 131916671
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
CID 46795321
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 46679955
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319097
tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 46449352
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46680214

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone (CID 46469484) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone is COc1cccc(COCC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone?
The InChIKey is JAUSOJFMPZZLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O3/c1-30-17-5-2-4-15(10-17)13-31-14-19(29)27-6-3-7-28(9-8-27)20-18(22)11-16(12-26-20)21(23,24)25/h2,4-5,10-12H,3,6-9,13-14H2,1H3.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone has a molecular weight of 457.88 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone is sourced from PubChem (CID 46469484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).