4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one

C20H34ClF3N6O — CID 138484483

IUPAC4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
SMILESCCN1CCCC(CN2NCC3CN(C4CNNC(=O)C4Cl)CCC32)C1CC(F)(F)F
InChIInChI=1S/C20H34ClF3N6O/c1-2-28-6-3-4-13(16(28)8-20(22,23)24)12-30-15-5-7-29(11-14(15)9-26-30)17-10-25-27-19(31)18(17)21/h13-18,25-26H,2-12H2,1H3,(H,27,31)
InChIKeyXFQQUZQFRHBGGQ-UHFFFAOYSA-N
MW466.98 g/mol
LogP1.16
Rot. Bonds5

About 4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one

4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one (PubChem CID 138484483) has the molecular formula C20H34ClF3N6O and a molecular weight of 466.98 g/mol. Its IUPAC name is 4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
PubChem CID138484483
Molecular FormulaC20H34ClF3N6O
Molecular Weight466.98 g/mol
Exact Mass466.24
IUPAC Name4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
SMILESCCN1CCCC(CN2NCC3CN(C4CNNC(=O)C4Cl)CCC32)C1CC(F)(F)F
InChIInChI=1S/C20H34ClF3N6O/c1-2-28-6-3-4-13(16(28)8-20(22,23)24)12-30-15-5-7-29(11-14(15)9-26-30)17-10-25-27-19(31)18(17)21/h13-18,25-26H,2-12H2,1H3,(H,27,31)
InChIKeyXFQQUZQFRHBGGQ-UHFFFAOYSA-N
XLogP1.16
TPSA62.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.98
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one with MolForge

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Related Compounds

4-chloro-5-[1-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
CID 142546743
4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
CID 168818852
4-chloro-5-[1-[2-(trifluoromethyl)piperidin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
CID 138484226
4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
CID 168818777
4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one
CID 149138839
4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one
CID 168818910
5-[3-[[2-(difluoromethyl)cyclohexyl]methyl]-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile
CID 168818586
4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one
CID 168818821
5-[4-[(2-ethylpiperidin-3-yl)methyl]piperazin-1-yl]-3-oxodiazinane-4-carbonitrile
CID 138483751
4-chloro-1-[5-[[(3R)-4-(5-chloro-6-oxodiazinan-4-yl)-3-methylpiperazin-1-yl]methyl]-6-ethylpiperidin-2-yl]-5-[(2R)-2-methyl-4-[(2-methylpiperidin-3-yl)methyl]piperazin-1-yl]diazinan-3-one
CID 138483997
5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one
CID 73298769
4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one
CID 115101418

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one?
The IUPAC name of 4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one (CID 138484483) is 4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one.
What is the SMILES notation for 4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one?
The canonical SMILES for 4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one is CCN1CCCC(CN2NCC3CN(C4CNNC(=O)C4Cl)CCC32)C1CC(F)(F)F.
What is the InChIKey of 4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one?
The InChIKey is XFQQUZQFRHBGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClF3N6O/c1-2-28-6-3-4-13(16(28)8-20(22,23)24)12-30-15-5-7-29(11-14(15)9-26-30)17-10-25-27-19(31)18(17)21/h13-18,25-26H,2-12H2,1H3,(H,27,31).
What are the key properties of 4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one?
4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one has a molecular weight of 466.98 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one is sourced from PubChem (CID 138484483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).