tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate

C19H28F3N5O3 — CID 121021997

IUPACtert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2nnc3n2CC(C(F)(F)F)CC3)CC1
InChIInChI=1S/C19H28F3N5O3/c1-18(2,3)30-17(29)26-8-6-12(7-9-26)16(28)23-10-15-25-24-14-5-4-13(11-27(14)15)19(20,21)22/h12-13H,4-11H2,1-3H3,(H,23,28)
InChIKeyJLWFWGXUNSKXGU-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 121021997) has the molecular formula C19H28F3N5O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID121021997
Molecular FormulaC19H28F3N5O3
Molecular Weight431.46 g/mol
Exact Mass431.21
IUPAC Nametert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2nnc3n2CC(C(F)(F)F)CC3)CC1
InChIInChI=1S/C19H28F3N5O3/c1-18(2,3)30-17(29)26-8-6-12(7-9-26)16(28)23-10-15-25-24-14-5-4-13(11-27(14)15)19(20,21)22/h12-13H,4-11H2,1-3H3,(H,23,28)
InChIKeyJLWFWGXUNSKXGU-UHFFFAOYSA-N
XLogP2.67
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(piperidin-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 66509378
US11142526, Example 211
CID 137533044
tert-butyl 4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidine-1-carboxylate
CID 102604402
tert-Butyl 3-(piperidin-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate
CID 110246156
1-[4-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 66509695
tert-butyl N-{[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}carbamate
CID 119106373
Tert-butyl ((7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamate
CID 119106378
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one
CID 11952627
(5R)-1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-5-methylpiperidin-2-one
CID 11952629
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-(trifluoromethyl)piperidin-2-one
CID 11952678
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-5-(trifluoromethyl)piperidin-2-one
CID 11952679
(5S)-1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-5-methylpiperidin-2-one
CID 11953149

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate (CID 121021997) is tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCc2nnc3n2CC(C(F)(F)F)CC3)CC1.
What is the InChIKey of tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is JLWFWGXUNSKXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O3/c1-18(2,3)30-17(29)26-8-6-12(7-9-26)16(28)23-10-15-25-24-14-5-4-13(11-27(14)15)19(20,21)22/h12-13H,4-11H2,1-3H3,(H,23,28).
What are the key properties of tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 121021997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).