1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid

C17H21N5O3 — CID 95121607

IUPAC1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC[C@@H](Cn3cc(C(=O)O)nn3)C2)cc1
InChIInChI=1S/C17H21N5O3/c1-12-4-6-14(7-5-12)18-17(25)21-8-2-3-13(9-21)10-22-11-15(16(23)24)19-20-22/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,25)(H,23,24)/t13-/m1/s1
InChIKeyMTGZYKZRZPHJFU-CYBMUJFWSA-N
MW343.39 g/mol
LogP2.23
Rot. Bonds4

About 1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 95121607) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID95121607
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC[C@@H](Cn3cc(C(=O)O)nn3)C2)cc1
InChIInChI=1S/C17H21N5O3/c1-12-4-6-14(7-5-12)18-17(25)21-8-2-3-13(9-21)10-22-11-15(16(23)24)19-20-22/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,25)(H,23,24)/t13-/m1/s1
InChIKeyMTGZYKZRZPHJFU-CYBMUJFWSA-N
XLogP2.23
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50952503
1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95125167
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95207200
1-[[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95193191
1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95124868
1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56723128
(3S)-3-[(4-pyridin-4-yltriazol-1-yl)methyl]-N-thiophen-3-ylpiperidine-1-carboxamide
CID 31042566
1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95206656
(3R)-N-(4-methylphenyl)-3-(3-oxo-3-piperidin-1-ylpropyl)piperidine-1-carboxamide
CID 95056824
N-(4-methylphenyl)-3-(phenylmethoxymethyl)piperidine-1-carboxamide
CID 90505534
1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95229430

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 95121607) is 1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid is Cc1ccc(NC(=O)N2CCC[C@@H](Cn3cc(C(=O)O)nn3)C2)cc1.
What is the InChIKey of 1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is MTGZYKZRZPHJFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12-4-6-14(7-5-12)18-17(25)21-8-2-3-13(9-21)10-22-11-15(16(23)24)19-20-22/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,25)(H,23,24)/t13-/m1/s1.
What are the key properties of 1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 95121607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).