[4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C28H38F3N3O2 — CID 11627549

IUPAC[4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCN(C)CCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C28H38F3N3O2/c1-6-13-32(5)18-19-36-26-12-11-25(20(2)21(26)3)22(4)33-14-16-34(17-15-33)27(35)23-7-9-24(10-8-23)28(29,30)31/h7-12,22H,6,13-19H2,1-5H3
InChIKeyVZCQUAXLQRTNTE-UHFFFAOYSA-N
MW505.63 g/mol
LogP5.56
Rot. Bonds9

About [4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11627549) has the molecular formula C28H38F3N3O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is [4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11627549
Molecular FormulaC28H38F3N3O2
Molecular Weight505.63 g/mol
Exact Mass505.29
IUPAC Name[4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCN(C)CCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C28H38F3N3O2/c1-6-13-32(5)18-19-36-26-12-11-25(20(2)21(26)3)22(4)33-14-16-34(17-15-33)27(35)23-7-9-24(10-8-23)28(29,30)31/h7-12,22H,6,13-19H2,1-5H3
InChIKeyVZCQUAXLQRTNTE-UHFFFAOYSA-N
XLogP5.56
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

Snc 80
CID 123924
2-(2'-(Dimethylamino)ethyl)-1,2-dihydro-7-ethoxydibenz(de,h)isoquinoline-1,3-dione
CID 10522660
YAP/TAZ inhibitor-3
CID 155214091
2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carbamoyl]phenyl}-2-hydroxybutyl)-N-(2-hydroxyethyl)-5-methyl-N-(2-{4-[2-(morpholin-4-yl)ethoxy]phenyl}propan-2-yl)benzamide
CID 461077
Fvxapsutpgihsl-uhfffaoysa-
CID 10740054
A-349821 free base
CID 9954017
15-[2-(Dimethylamino)ethyl]-10-ethoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10090039
(4-(3-(Dimethylamino)-1-phenoxypropyl)phenyl)(4-isopropylpiperazin-1-yl)methanone
CID 24948319
[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone
CID 44275807
[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 44275443
[3-(4-Methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 1104784
(3-Methoxynaphthalen-2-yl)(morpholino)methanone
CID 2712224

Frequently Asked Questions

What is the IUPAC name of [4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11627549) is [4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CCCN(C)CCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C.
What is the InChIKey of [4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is VZCQUAXLQRTNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N3O2/c1-6-13-32(5)18-19-36-26-12-11-25(20(2)21(26)3)22(4)33-14-16-34(17-15-33)27(35)23-7-9-24(10-8-23)28(29,30)31/h7-12,22H,6,13-19H2,1-5H3.
What are the key properties of [4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 505.63 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2,3-dimethyl-4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11627549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).