[6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C32H43F3N4O2 — CID 76824755

IUPAC[6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCCN2CCN(C)CC2)ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c1C
InChIInChI=1S/C32H43F3N4O2/c1-23-24(2)30(41-21-5-14-37-17-15-36(3)16-18-37)13-12-28(23)29-7-4-6-27-22-38(19-20-39(27)29)31(40)25-8-10-26(11-9-25)32(33,34)35/h8-13,27,29H,4-7,14-22H2,1-3H3
InChIKeyUIZPLZBHXZYXFT-UHFFFAOYSA-N
MW572.72 g/mol
LogP5.39
Rot. Bonds7

About [6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 76824755) has the molecular formula C32H43F3N4O2 and a molecular weight of 572.72 g/mol. Its IUPAC name is [6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID76824755
Molecular FormulaC32H43F3N4O2
Molecular Weight572.72 g/mol
Exact Mass572.33
IUPAC Name[6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCCN2CCN(C)CC2)ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c1C
InChIInChI=1S/C32H43F3N4O2/c1-23-24(2)30(41-21-5-14-37-17-15-36(3)16-18-37)13-12-28(23)29-7-4-6-27-22-38(19-20-39(27)29)31(40)25-8-10-26(11-9-25)32(33,34)35/h8-13,27,29H,4-7,14-22H2,1-3H3
InChIKeyUIZPLZBHXZYXFT-UHFFFAOYSA-N
XLogP5.39
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)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

Frequently Asked Questions

What is the IUPAC name of [6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 76824755) is [6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OCCCN2CCN(C)CC2)ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c1C.
What is the InChIKey of [6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is UIZPLZBHXZYXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N4O2/c1-23-24(2)30(41-21-5-14-37-17-15-36(3)16-18-37)13-12-28(23)29-7-4-6-27-22-38(19-20-39(27)29)31(40)25-8-10-26(11-9-25)32(33,34)35/h8-13,27,29H,4-7,14-22H2,1-3H3.
What are the key properties of [6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 572.72 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 76824755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).