3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide

C17H28F2N6O — CID 45189124

IUPAC3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCCC(Cn2cc(CN3CCCC(F)(F)C3)nn2)C1
InChIInChI=1S/C17H28F2N6O/c1-2-20-16(26)24-8-3-5-14(9-24)10-25-12-15(21-22-25)11-23-7-4-6-17(18,19)13-23/h12,14H,2-11,13H2,1H3,(H,20,26)
InChIKeyADTGXPRZDAINJI-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.95
Rot. Bonds5

About 3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide

3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide (PubChem CID 45189124) has the molecular formula C17H28F2N6O and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide
PubChem CID45189124
Molecular FormulaC17H28F2N6O
Molecular Weight370.45 g/mol
Exact Mass370.23
IUPAC Name3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCCC(Cn2cc(CN3CCCC(F)(F)C3)nn2)C1
InChIInChI=1S/C17H28F2N6O/c1-2-20-16(26)24-8-3-5-14(9-24)10-25-12-15(21-22-25)11-23-7-4-6-17(18,19)13-23/h12,14H,2-11,13H2,1H3,(H,20,26)
InChIKeyADTGXPRZDAINJI-UHFFFAOYSA-N
XLogP1.95
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide with MolForge

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Related Compounds

4-(4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)-N-[(1R)-1,2-dimethylpropyl]piperidine-1-carboxamide
CID 46987407
N-[[1-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]triazol-4-yl]methyl]ethanamine
CID 65529971
N-methyl-1-[1-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]triazol-4-yl]methanamine
CID 65531895
N-[[1-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]triazol-4-yl]methyl]ethanamine
CID 65531896
2-[4-[[3-(Trifluoromethyl)piperidin-1-yl]methyl]triazol-1-yl]ethanamine
CID 65946961
2-[4-(Aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 115459235
1-[(1-butan-2-yltriazol-4-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 132349183
(3S,5R)-3,5-dimethyl-N-[(1-methyltriazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 138023099
1-[[1-[(2,2-Difluorocyclohexyl)methyl]triazol-4-yl]methyl]-3-methylurea
CID 138051973
[1-[2-(2,2-Difluorocyclopentyl)ethyl]triazol-4-yl]methylurea
CID 138056744
N-[1-(difluoromethyl)pyrazol-4-yl]-3-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 138998244
3-[(4-methylpiperidin-1-yl)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidine-1-carboxamide
CID 139003469

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of 3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide (CID 45189124) is 3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for 3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCCC(Cn2cc(CN3CCCC(F)(F)C3)nn2)C1.
What is the InChIKey of 3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide?
The InChIKey is ADTGXPRZDAINJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N6O/c1-2-20-16(26)24-8-3-5-14(9-24)10-25-12-15(21-22-25)11-23-7-4-6-17(18,19)13-23/h12,14H,2-11,13H2,1H3,(H,20,26).
What are the key properties of 3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide?
3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 45189124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).