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

C20H15ClF4N4O — CID 86279413

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2ccc(F)cc2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H15ClF4N4O/c1-11-9-29-17(12-5-7-14(22)8-6-12)26-27-18(29)19(30)28(11)10-13-3-2-4-15(16(13)21)20(23,24)25/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeyVFMPDKNUENUQPA-NSHDSACASA-N
MW438.81 g/mol
LogP4.80
Rot. Bonds3

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

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279413) has the molecular formula C20H15ClF4N4O and a molecular weight of 438.81 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-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-(4-fluorophenyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279413
Molecular FormulaC20H15ClF4N4O
Molecular Weight438.81 g/mol
Exact Mass438.09
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2ccc(F)cc2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H15ClF4N4O/c1-11-9-29-17(12-5-7-14(22)8-6-12)26-27-18(29)19(30)28(11)10-13-3-2-4-15(16(13)21)20(23,24)25/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeyVFMPDKNUENUQPA-NSHDSACASA-N
XLogP4.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.81
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-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-(4-fluorophenyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279413) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is VFMPDKNUENUQPA-NSHDSACASA-N. The full InChI is InChI=1S/C20H15ClF4N4O/c1-11-9-29-17(12-5-7-14(22)8-6-12)26-27-18(29)19(30)28(11)10-13-3-2-4-15(16(13)21)20(23,24)25/h2-8,11H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 438.81 g/mol, XLogP of 4.80, 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-(4-fluorophenyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).