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

C25H24ClF3N2 — CID 3769891

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(Cl)c(C(c2ccc(-c3ccccc3)cc2)N2CCCNCC2)c1
InChIInChI=1S/C25H24ClF3N2/c26-23-12-11-21(25(27,28)29)17-22(23)24(31-15-4-13-30-14-16-31)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-3,5-12,17,24,30H,4,13-16H2
InChIKeyBIFOUHWQDSTBRZ-UHFFFAOYSA-N
MW444.93 g/mol
LogP6.41
Rot. Bonds4

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

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane (PubChem CID 3769891) has the molecular formula C25H24ClF3N2 and a molecular weight of 444.93 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane
PubChem CID3769891
Molecular FormulaC25H24ClF3N2
Molecular Weight444.93 g/mol
Exact Mass444.16
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(Cl)c(C(c2ccc(-c3ccccc3)cc2)N2CCCNCC2)c1
InChIInChI=1S/C25H24ClF3N2/c26-23-12-11-21(25(27,28)29)17-22(23)24(31-15-4-13-30-14-16-31)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-3,5-12,17,24,30H,4,13-16H2
InChIKeyBIFOUHWQDSTBRZ-UHFFFAOYSA-N
XLogP6.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
CID 3575085
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3725214
1-[(4-phenylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3939194
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3765362
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3841489
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
CID 3736535
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperazine
CID 4013561
1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3297295
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3829385
1-[(S)-[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171292780
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-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane (CID 3769891) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane is FC(F)(F)c1ccc(Cl)c(C(c2ccc(-c3ccccc3)cc2)N2CCCNCC2)c1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane?
The InChIKey is BIFOUHWQDSTBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2/c26-23-12-11-21(25(27,28)29)17-22(23)24(31-15-4-13-30-14-16-31)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-3,5-12,17,24,30H,4,13-16H2.
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane has a molecular weight of 444.93 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3769891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).