1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane

C22H26ClF3N2 — CID 4295254

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
SMILESCC(C)c1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCCNCC2)cc1
InChIInChI=1S/C22H26ClF3N2/c1-15(2)16-4-6-17(7-5-16)21(28-12-3-10-27-11-13-28)18-8-9-20(23)19(14-18)22(24,25)26/h4-9,14-15,21,27H,3,10-13H2,1-2H3
InChIKeyJVXTVVDXUXWZLH-UHFFFAOYSA-N
MW410.91 g/mol
LogP5.87
Rot. Bonds4

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

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane (PubChem CID 4295254) has the molecular formula C22H26ClF3N2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
PubChem CID4295254
Molecular FormulaC22H26ClF3N2
Molecular Weight410.91 g/mol
Exact Mass410.17
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
SMILESCC(C)c1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCCNCC2)cc1
InChIInChI=1S/C22H26ClF3N2/c1-15(2)16-4-6-17(7-5-16)21(28-12-3-10-27-11-13-28)18-8-9-20(23)19(14-18)22(24,25)26/h4-9,14-15,21,27H,3,10-13H2,1-2H3
InChIKeyJVXTVVDXUXWZLH-UHFFFAOYSA-N
XLogP5.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.91
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]-1,4-diazepane
CID 3747957
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165445
1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3830015
1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4585149
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4258911
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine
CID 171165458
1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3808845
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3508845
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171283521
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
CID 3575085
1-[(S)-[4-chloro-3-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine
CID 171180022
1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3770388

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane (CID 4295254) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane is CC(C)c1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The InChIKey is JVXTVVDXUXWZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N2/c1-15(2)16-4-6-17(7-5-16)21(28-12-3-10-27-11-13-28)18-8-9-20(23)19(14-18)22(24,25)26/h4-9,14-15,21,27H,3,10-13H2,1-2H3.
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane has a molecular weight of 410.91 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4295254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).