(3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine

C17H27F3N6 — CID 163757001

IUPAC(3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine
SMILES[H]/N=C(\C[C@H](C)CN1CCC(C)CC1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H27F3N6/c1-12-3-5-24(6-4-12)10-13(2)9-14(21)25-7-8-26-15(11-25)22-23-16(26)17(18,19)20/h12-13,21H,3-11H2,1-2H3/b21-14+/t13-/m0/s1
InChIKeyLUYBBCMKFQNWCB-NONDHBLVSA-N
MW372.44 g/mol
LogP2.85
Rot. Bonds4

About (3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine

(3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine (PubChem CID 163757001) has the molecular formula C17H27F3N6 and a molecular weight of 372.44 g/mol. Its IUPAC name is (3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine.

Molecular Properties

Compound Name(3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine
PubChem CID163757001
Molecular FormulaC17H27F3N6
Molecular Weight372.44 g/mol
Exact Mass372.22
IUPAC Name(3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine
SMILES[H]/N=C(\C[C@H](C)CN1CCC(C)CC1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H27F3N6/c1-12-3-5-24(6-4-12)10-13(2)9-14(21)25-7-8-26-15(11-25)22-23-16(26)17(18,19)20/h12-13,21H,3-11H2,1-2H3/b21-14+/t13-/m0/s1
InChIKeyLUYBBCMKFQNWCB-NONDHBLVSA-N
XLogP2.85
TPSA61.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70721637
1-({5-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
CID 72876363
[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine dihydrochloride
CID 71756350
[8-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine
CID 73994629
4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
CID 75355416
1-(7-(trifluoromethyl)-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridin-3-yl)methanamine dihydrochloride
CID 119106377
7-(3-methylbutyl)-3-piperidin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 134792876
[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine
CID 71756351
3-[(Dimethylsulfamoylamino)methyl]-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 119104833
3-Methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 70575756
[3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanamine
CID 83866403
7-(3-methylbutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 156141710

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine?
The IUPAC name of (3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine (CID 163757001) is (3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine.
What is the SMILES notation for (3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine?
The canonical SMILES for (3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine is [H]/N=C(\C[C@H](C)CN1CCC(C)CC1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine?
The InChIKey is LUYBBCMKFQNWCB-NONDHBLVSA-N. The full InChI is InChI=1S/C17H27F3N6/c1-12-3-5-24(6-4-12)10-13(2)9-14(21)25-7-8-26-15(11-25)22-23-16(26)17(18,19)20/h12-13,21H,3-11H2,1-2H3/b21-14+/t13-/m0/s1.
What are the key properties of (3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine?
(3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine has a molecular weight of 372.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-(4-methylpiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-imine is sourced from PubChem (CID 163757001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).