1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C23H23F3N2 — CID 3321871

IUPAC1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(C(c2cccc3ccccc23)N2CCCNCC2)cc1
InChIInChI=1S/C23H23F3N2/c24-23(25,26)19-11-9-18(10-12-19)22(28-15-4-13-27-14-16-28)21-8-3-6-17-5-1-2-7-20(17)21/h1-3,5-12,22,27H,4,13-16H2
InChIKeyQCYUPWHBOIEJKX-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.24
Rot. Bonds3

About 1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3321871) has the molecular formula C23H23F3N2 and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3321871
Molecular FormulaC23H23F3N2
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)c1ccc(C(c2cccc3ccccc23)N2CCCNCC2)cc1
InChIInChI=1S/C23H23F3N2/c24-23(25,26)19-11-9-18(10-12-19)22(28-15-4-13-27-14-16-28)21-8-3-6-17-5-1-2-7-20(17)21/h1-3,5-12,22,27H,4,13-16H2
InChIKeyQCYUPWHBOIEJKX-UHFFFAOYSA-N
XLogP5.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]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-fluorophenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3730605
1-[(2-methylphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3657426
1-[(4-phenylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3939194
1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3842624
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3769891
4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline
CID 3695417
1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3765993
1-[1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 4214236
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3897309
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
CID 3575085

Frequently Asked Questions

What is the IUPAC name of 1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3321871) is 1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)c1ccc(C(c2cccc3ccccc23)N2CCCNCC2)cc1.
What is the InChIKey of 1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is QCYUPWHBOIEJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2/c24-23(25,26)19-11-9-18(10-12-19)22(28-15-4-13-27-14-16-28)21-8-3-6-17-5-1-2-7-20(17)21/h1-3,5-12,22,27H,4,13-16H2.
What are the key properties of 1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 384.45 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3321871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).