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

C20H21Cl2F3N2O — CID 3791524

IUPAC1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCOc1ccc(Cl)cc1C(c1cc(C(F)(F)F)ccc1Cl)N1CCCNCC1
InChIInChI=1S/C20H21Cl2F3N2O/c1-28-18-6-4-14(21)12-16(18)19(27-9-2-7-26-8-10-27)15-11-13(20(23,24)25)3-5-17(15)22/h3-6,11-12,19,26H,2,7-10H2,1H3
InChIKeyVPBHLRSWTRFIQD-UHFFFAOYSA-N
MW433.30 g/mol
LogP5.41
Rot. Bonds4

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

1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3791524) has the molecular formula C20H21Cl2F3N2O and a molecular weight of 433.30 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3791524
Molecular FormulaC20H21Cl2F3N2O
Molecular Weight433.30 g/mol
Exact Mass432.10
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCOc1ccc(Cl)cc1C(c1cc(C(F)(F)F)ccc1Cl)N1CCCNCC1
InChIInChI=1S/C20H21Cl2F3N2O/c1-28-18-6-4-14(21)12-16(18)19(27-9-2-7-26-8-10-27)15-11-13(20(23,24)25)3-5-17(15)22/h3-6,11-12,19,26H,2,7-10H2,1H3
InChIKeyVPBHLRSWTRFIQD-UHFFFAOYSA-N
XLogP5.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.30
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3765362
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-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3847028
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3841489
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
CID 3575085
1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 5134406
1-[(2,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3766292
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3769891
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3737760
1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3778741
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3251232

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3791524) is 1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is COc1ccc(Cl)cc1C(c1cc(C(F)(F)F)ccc1Cl)N1CCCNCC1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is VPBHLRSWTRFIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F3N2O/c1-28-18-6-4-14(21)12-16(18)19(27-9-2-7-26-8-10-27)15-11-13(20(23,24)25)3-5-17(15)22/h3-6,11-12,19,26H,2,7-10H2,1H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 433.30 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3791524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).