1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane

C20H22ClF3N2O — CID 3841489

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCNCC2)c1
InChIInChI=1S/C20H22ClF3N2O/c1-27-16-5-2-4-14(12-16)19(26-10-3-8-25-9-11-26)17-13-15(20(22,23)24)6-7-18(17)21/h2,4-7,12-13,19,25H,3,8-11H2,1H3
InChIKeyKHNPPQZAXKJLSZ-UHFFFAOYSA-N
MW398.86 g/mol
LogP4.75
Rot. Bonds4

About 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3841489) has the molecular formula C20H22ClF3N2O and a molecular weight of 398.86 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID3841489
Molecular FormulaC20H22ClF3N2O
Molecular Weight398.86 g/mol
Exact Mass398.14
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCNCC2)c1
InChIInChI=1S/C20H22ClF3N2O/c1-27-16-5-2-4-14(12-16)19(26-10-3-8-25-9-11-26)17-13-15(20(22,23)24)6-7-18(17)21/h2,4-7,12-13,19,25H,3,8-11H2,1H3
InChIKeyKHNPPQZAXKJLSZ-UHFFFAOYSA-N
XLogP4.75
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3776239
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3725214
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3712286
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
CID 3575085
1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3778741
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3769891
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3791524
1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3297295
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3765362
1-[(2,4-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3817195
1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane (CID 3841489) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane is COc1cccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCNCC2)c1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is KHNPPQZAXKJLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O/c1-27-16-5-2-4-14(12-16)19(26-10-3-8-25-9-11-26)17-13-15(20(22,23)24)6-7-18(17)21/h2,4-7,12-13,19,25H,3,8-11H2,1H3.
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 398.86 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3841489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).