(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C20H22ClF3N4O — CID 86279745

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2C2CCCCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H22ClF3N4O/c1-12-10-28-17(13-6-3-2-4-7-13)25-26-18(28)19(29)27(12)11-14-8-5-9-15(16(14)21)20(22,23)24/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3/t12-/m0/s1
InChIKeyMEGNSTMJDPJPEN-LBPRGKRZSA-N
MW426.87 g/mol
LogP5.04
Rot. Bonds3

About (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279745) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279745
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2C2CCCCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H22ClF3N4O/c1-12-10-28-17(13-6-3-2-4-7-13)25-26-18(28)19(29)27(12)11-14-8-5-9-15(16(14)21)20(22,23)24/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3/t12-/m0/s1
InChIKeyMEGNSTMJDPJPEN-LBPRGKRZSA-N
XLogP5.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279745) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[C@H]1Cn2c(nnc2C2CCCCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is MEGNSTMJDPJPEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22ClF3N4O/c1-12-10-28-17(13-6-3-2-4-7-13)25-26-18(28)19(29)27(12)11-14-8-5-9-15(16(14)21)20(22,23)24/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 426.87 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).