1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C19H24N4O4 — CID 50950697

IUPAC1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCC(C)Oc1cccc(C(=O)N2CCCC(Cn3cc(C(=O)O)nn3)C2)c1
InChIInChI=1S/C19H24N4O4/c1-13(2)27-16-7-3-6-15(9-16)18(24)22-8-4-5-14(10-22)11-23-12-17(19(25)26)20-21-23/h3,6-7,9,12-14H,4-5,8,10-11H2,1-2H3,(H,25,26)
InChIKeyIGNKIYNOUQMUAM-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.32
Rot. Bonds6

About 1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 50950697) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID50950697
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCC(C)Oc1cccc(C(=O)N2CCCC(Cn3cc(C(=O)O)nn3)C2)c1
InChIInChI=1S/C19H24N4O4/c1-13(2)27-16-7-3-6-15(9-16)18(24)22-8-4-5-14(10-22)11-23-12-17(19(25)26)20-21-23/h3,6-7,9,12-14H,4-5,8,10-11H2,1-2H3,(H,25,26)
InChIKeyIGNKIYNOUQMUAM-UHFFFAOYSA-N
XLogP2.32
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95206656
1-[[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95193191
[3-(aminomethyl)pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62918972
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
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
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95125167
1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95207200
1-[[1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50952503
1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95121607
1-[[1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56714482

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 50950697) is 1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is CC(C)Oc1cccc(C(=O)N2CCCC(Cn3cc(C(=O)O)nn3)C2)c1.
What is the InChIKey of 1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is IGNKIYNOUQMUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-13(2)27-16-7-3-6-15(9-16)18(24)22-8-4-5-14(10-22)11-23-12-17(19(25)26)20-21-23/h3,6-7,9,12-14H,4-5,8,10-11H2,1-2H3,(H,25,26).
What are the key properties of 1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 372.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 50950697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).