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

C16H26ClF3N6O — CID 138484226

IUPAC4-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
SMILESO=C1NNCC(N2CCC3C(C2)NCN3C2CCCNC2C(F)(F)F)C1Cl
InChIInChI=1S/C16H26ClF3N6O/c17-13-12(6-23-24-15(13)27)25-5-3-10-9(7-25)22-8-26(10)11-2-1-4-21-14(11)16(18,19)20/h9-14,21-23H,1-8H2,(H,24,27)
InChIKeyOMGWZTHGMSEFCL-UHFFFAOYSA-N
MW410.87 g/mol
LogP-0.41
Rot. Bonds2

About 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

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 (PubChem CID 138484226) has the molecular formula C16H26ClF3N6O and a molecular weight of 410.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID138484226
Molecular FormulaC16H26ClF3N6O
Molecular Weight410.87 g/mol
Exact Mass410.18
IUPAC Name4-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
SMILESO=C1NNCC(N2CCC3C(C2)NCN3C2CCCNC2C(F)(F)F)C1Cl
InChIInChI=1S/C16H26ClF3N6O/c17-13-12(6-23-24-15(13)27)25-5-3-10-9(7-25)22-8-26(10)11-2-1-4-21-14(11)16(18,19)20/h9-14,21-23H,1-8H2,(H,24,27)
InChIKeyOMGWZTHGMSEFCL-UHFFFAOYSA-N
XLogP-0.41
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
CID 168818606
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-[[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
5-[3-(2-cyanocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile
CID 142546860
3-chloro-2-(trifluoromethyl)piperidine
CID 141294308
4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one
CID 168818865
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-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
benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate
CID 74259864
4-chloro-5-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]diazinan-3-one
CID 172675493

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NNCC(N2CCC3C(C2)NCN3C2CCCNC2C(F)(F)F)C1Cl.
What is the InChIKey of 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?
The InChIKey is OMGWZTHGMSEFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClF3N6O/c17-13-12(6-23-24-15(13)27)25-5-3-10-9(7-25)22-8-26(10)11-2-1-4-21-14(11)16(18,19)20/h9-14,21-23H,1-8H2,(H,24,27).
What are the key properties of 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?
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 has a molecular weight of 410.87 g/mol, XLogP of -0.41, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138484226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).