4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide

C18H27F3N4O3 — CID 162584817

IUPAC4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide
SMILESCC(C)(C)OC(O)N1CCC(CN)(C(=O)Nc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C18H27F3N4O3/c1-16(2,3)28-15(27)25-8-6-17(11-22,7-9-25)14(26)24-12-4-5-13(23-10-12)18(19,20)21/h4-5,10,15,27H,6-9,11,22H2,1-3H3,(H,24,26)
InChIKeyZXYXKNAVEJKRPY-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.17
Rot. Bonds5

About 4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide

4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 162584817) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide
PubChem CID162584817
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide
SMILESCC(C)(C)OC(O)N1CCC(CN)(C(=O)Nc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C18H27F3N4O3/c1-16(2,3)28-15(27)25-8-6-17(11-22,7-9-25)14(26)24-12-4-5-13(23-10-12)18(19,20)21/h4-5,10,15,27H,6-9,11,22H2,1-3H3,(H,24,26)
InChIKeyZXYXKNAVEJKRPY-UHFFFAOYSA-N
XLogP2.17
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-(aminomethyl)-4-((6-(trifluoromethyl)pyridin-3-yl)methylcarbamoyl)piperidine-1-carboxylate
CID 59322277
Tert-butyl 4-cyano-4-(6-(trifluoromethyl)-pyridin-3-ylcarbamoyl)piperidine-1-carboxylate
CID 59322280
Tert-butyl 4-cyano-4-((6-(trifluoromethyl)pyridin-3-yl)methylcarbamoyl)piperidine-1-carboxylate
CID 59322329
Tert-butyl 4-(aminomethyl)-4-(6-(trifluoromethyl)pyridin-3-ylcarbamoyl)piperidine-1-carboxylate
CID 59322343
4-(Aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid
CID 68663139
Tert-butyl 4-(aminomethyl)-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 68663148
4-(Aminomethyl)-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid
CID 68664029
4-(Aminomethyl)-4-[[6-(trifluoromethyl)pyridin-3-yl]methylcarbamoyl]piperidine-1-carboxylic acid
CID 68664030
4-Cyano-4-[[6-(trifluoromethyl)pyridin-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 68664114
4-Cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylic acid
CID 68664190
Tert-butyl 4-cyano-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 68664868
1-[4-(Methylamino)piperidin-1-yl]-4-[4-[6-(trifluoromethyl)pyridin-3-yl]piperazin-1-yl]butan-1-one
CID 70644830

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide (CID 162584817) is 4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide is CC(C)(C)OC(O)N1CCC(CN)(C(=O)Nc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide?
The InChIKey is ZXYXKNAVEJKRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O3/c1-16(2,3)28-15(27)25-8-6-17(11-22,7-9-25)14(26)24-12-4-5-13(23-10-12)18(19,20)21/h4-5,10,15,27H,6-9,11,22H2,1-3H3,(H,24,26).
What are the key properties of 4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide?
4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 162584817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).