(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone

C24H28F3N3O2 — CID 24856048

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C24H28F3N3O2/c1-28-16-18-15-17(23(31)30-12-4-11-29(13-14-30)19-8-9-19)7-10-21(18)32-22-6-3-2-5-20(22)24(25,26)27/h2-3,5-7,10,15,19,28H,4,8-9,11-14,16H2,1H3
InChIKeyBPYJWNTUBNVSJN-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.53
Rot. Bonds6

About (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone

(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone (PubChem CID 24856048) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone
PubChem CID24856048
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C24H28F3N3O2/c1-28-16-18-15-17(23(31)30-12-4-11-29(13-14-30)19-8-9-19)7-10-21(18)32-22-6-3-2-5-20(22)24(25,26)27/h2-3,5-7,10,15,19,28H,4,8-9,11-14,16H2,1H3
InChIKeyBPYJWNTUBNVSJN-UHFFFAOYSA-N
XLogP4.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone 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

N-(3-(trifluoromethyl)benzyl)-4-phenoxybenzamide
CID 11703439
2-{[4-Fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218486
5-Fluoro-2-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218495
(4-Cyclopropyl-[1,4]diazepan-1-yl)-[4-(3,4-dichloro-phenoxy)-3-methylaminomethyl-phenyl]-methanone
CID 24855884
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
CID 24855886
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24855918
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone
CID 24855949
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone
CID 24855952
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone
CID 24855953
[4-(3-Chloro-4-fluorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 24855979
[4-(4-Chloro-2-fluorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 24855980
4-[4-(4-Cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24855981

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone (CID 24856048) is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C(F)(F)F.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone?
The InChIKey is BPYJWNTUBNVSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-28-16-18-15-17(23(31)30-12-4-11-29(13-14-30)19-8-9-19)7-10-21(18)32-22-6-3-2-5-20(22)24(25,26)27/h2-3,5-7,10,15,19,28H,4,8-9,11-14,16H2,1H3.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone has a molecular weight of 447.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanone is sourced from PubChem (CID 24856048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).