N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride

C25H38ClN5O3 — CID 67321195

IUPACN-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)=O)C2)nnn1-c1ccccc1.Cl
InChIInChI=1S/C25H37N5O3.ClH/c1-18(2)17-29(22-14-20(19(3)31)15-26-16-22)25(32)24-23(12-8-9-13-33-4)30(28-27-24)21-10-6-5-7-11-21;/h5-7,10-11,18,20,22,26H,8-9,12-17H2,1-4H3;1H/t20-,22+;/m1./s1
InChIKeySDYGNNQAJXWYOY-LBPAWUGGSA-N
MW492.06 g/mol
LogP3.32
Rot. Bonds11

About N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride

N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride (PubChem CID 67321195) has the molecular formula C25H38ClN5O3 and a molecular weight of 492.06 g/mol. Its IUPAC name is N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
PubChem CID67321195
Molecular FormulaC25H38ClN5O3
Molecular Weight492.06 g/mol
Exact Mass491.27
IUPAC NameN-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)=O)C2)nnn1-c1ccccc1.Cl
InChIInChI=1S/C25H37N5O3.ClH/c1-18(2)17-29(22-14-20(19(3)31)15-26-16-22)25(32)24-23(12-8-9-13-33-4)30(28-27-24)21-10-6-5-7-11-21;/h5-7,10-11,18,20,22,26H,8-9,12-17H2,1-4H3;1H/t20-,22+;/m1./s1
InChIKeySDYGNNQAJXWYOY-LBPAWUGGSA-N
XLogP3.32
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride (CID 67321195) is N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride is COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)=O)C2)nnn1-c1ccccc1.Cl.
What is the InChIKey of N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride?
The InChIKey is SDYGNNQAJXWYOY-LBPAWUGGSA-N. The full InChI is InChI=1S/C25H37N5O3.ClH/c1-18(2)17-29(22-14-20(19(3)31)15-26-16-22)25(32)24-23(12-8-9-13-33-4)30(28-27-24)21-10-6-5-7-11-21;/h5-7,10-11,18,20,22,26H,8-9,12-17H2,1-4H3;1H/t20-,22+;/m1./s1.
What are the key properties of N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride?
N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride has a molecular weight of 492.06 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 67321195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).