1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide

C21H31N5O4 — CID 42472948

IUPAC1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCOc1cc(CN2CCC[C@@H](n3cc(C(=O)NCC(C)C)nn3)C2)cc(OC)c1O
InChIInChI=1S/C21H31N5O4/c1-14(2)10-22-21(28)17-13-26(24-23-17)16-6-5-7-25(12-16)11-15-8-18(29-3)20(27)19(9-15)30-4/h8-9,13-14,16,27H,5-7,10-12H2,1-4H3,(H,22,28)/t16-/m1/s1
InChIKeyUBBOURZCTJXUPL-MRXNPFEDSA-N
MW417.51 g/mol
LogP2.22
Rot. Bonds8

About 1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide

1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 42472948) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
PubChem CID42472948
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCOc1cc(CN2CCC[C@@H](n3cc(C(=O)NCC(C)C)nn3)C2)cc(OC)c1O
InChIInChI=1S/C21H31N5O4/c1-14(2)10-22-21(28)17-13-26(24-23-17)16-6-5-7-25(12-16)11-15-8-18(29-3)20(27)19(9-15)30-4/h8-9,13-14,16,27H,5-7,10-12H2,1-4H3,(H,22,28)/t16-/m1/s1
InChIKeyUBBOURZCTJXUPL-MRXNPFEDSA-N
XLogP2.22
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 45194554
1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26326480
N-(3-hydroxypropyl)-1-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45245179
N-cyclopentyl-1-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45230126
N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 28811962
N-(2-methylpropyl)-1-[4-[(3,4,5-trimethoxyphenyl)methylamino]cyclohexyl]triazole-4-carboxamide
CID 26347730
N-propan-2-yl-1-[(3R)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343421
N-propan-2-yl-1-[(3S)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343423
N-(3-hydroxypropyl)-1-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26343328
N-(3-hydroxypropyl)-1-[(3S)-1-[(4-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26343330
1-[(3R)-1-[(4-ethylphenyl)methyl]piperidin-3-yl]-N-(3-hydroxypropyl)triazole-4-carboxamide
CID 26354413
[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42272938

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide (CID 42472948) is 1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide is COc1cc(CN2CCC[C@@H](n3cc(C(=O)NCC(C)C)nn3)C2)cc(OC)c1O.
What is the InChIKey of 1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
The InChIKey is UBBOURZCTJXUPL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-14(2)10-22-21(28)17-13-26(24-23-17)16-6-5-7-25(12-16)11-15-8-18(29-3)20(27)19(9-15)30-4/h8-9,13-14,16,27H,5-7,10-12H2,1-4H3,(H,22,28)/t16-/m1/s1.
What are the key properties of 1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide?
1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 42472948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).