methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate

C14H21F3N4O2 — CID 167899561

IUPACmethyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1nnc2n1CCCC2C(F)(F)F
InChIInChI=1S/C14H21F3N4O2/c1-20(7-4-6-12(22)23-2)9-11-18-19-13-10(14(15,16)17)5-3-8-21(11)13/h10H,3-9H2,1-2H3
InChIKeyBGLPAKZYPGXLTK-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.10
Rot. Bonds6

About methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate

methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate (PubChem CID 167899561) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate
PubChem CID167899561
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Namemethyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1nnc2n1CCCC2C(F)(F)F
InChIInChI=1S/C14H21F3N4O2/c1-20(7-4-6-12(22)23-2)9-11-18-19-13-10(14(15,16)17)5-3-8-21(11)13/h10H,3-9H2,1-2H3
InChIKeyBGLPAKZYPGXLTK-UHFFFAOYSA-N
XLogP2.10
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate (CID 167899561) is methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate is COC(=O)CCCN(C)Cc1nnc2n1CCCC2C(F)(F)F.
What is the InChIKey of methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate?
The InChIKey is BGLPAKZYPGXLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-20(7-4-6-12(22)23-2)9-11-18-19-13-10(14(15,16)17)5-3-8-21(11)13/h10H,3-9H2,1-2H3.
What are the key properties of methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate?
methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate has a molecular weight of 334.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate is sourced from PubChem (CID 167899561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).