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

C24H28F3N3O3 — CID 24856046

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1OC(F)(F)F
InChIInChI=1S/C24H28F3N3O3/c1-28-16-18-15-17(23(31)30-12-4-11-29(13-14-30)19-8-9-19)7-10-20(18)32-21-5-2-3-6-22(21)33-24(25,26)27/h2-3,5-7,10,15,19,28H,4,8-9,11-14,16H2,1H3
InChIKeyWRACQGSYQITGPK-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.41
Rot. Bonds7

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

(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone (PubChem CID 24856046) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone
PubChem CID24856046
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1OC(F)(F)F
InChIInChI=1S/C24H28F3N3O3/c1-28-16-18-15-17(23(31)30-12-4-11-29(13-14-30)19-8-9-19)7-10-20(18)32-21-5-2-3-6-22(21)33-24(25,26)27/h2-3,5-7,10,15,19,28H,4,8-9,11-14,16H2,1H3
InChIKeyWRACQGSYQITGPK-UHFFFAOYSA-N
XLogP4.41
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856108
(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856079
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone
CID 24856103
3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24856010
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone
CID 24856083
[4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 68979223
(4-cyclopropylpiperazin-1-yl)-[4-[(3,4-dichlorophenyl)methoxy]-3-(methylaminomethyl)phenyl]methanone
CID 24946138
(4-cyclopropyl-1,4-diazepan-1-yl)-[6-(2-fluorophenoxy)-3-pyridinyl]methanone
CID 24771472
(4-cyclopropylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 35280934
4-cyclopropyl-N-[(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carboxamide
CID 49121588
[4-(4-tert-butylcyclohexyl)piperazin-1-yl]-(4-hydroxy-3-methoxyphenyl)methanone
CID 162670595
(3,4-dimethoxyphenyl)-[4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 142654868

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone (CID 24856046) is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1OC(F)(F)F.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone?
The InChIKey is WRACQGSYQITGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-28-16-18-15-17(23(31)30-12-4-11-29(13-14-30)19-8-9-19)7-10-20(18)32-21-5-2-3-6-22(21)33-24(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-(trifluoromethoxy)phenoxy]phenyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone has a molecular weight of 463.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone is sourced from PubChem (CID 24856046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).