1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C17H18F2N4O4 — CID 95124868

IUPAC1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCOc1c(F)ccc(C(=O)N2CCC[C@@H](Cn3cc(C(=O)O)nn3)C2)c1F
InChIInChI=1S/C17H18F2N4O4/c1-27-15-12(18)5-4-11(14(15)19)16(24)22-6-2-3-10(7-22)8-23-9-13(17(25)26)20-21-23/h4-5,9-10H,2-3,6-8H2,1H3,(H,25,26)/t10-/m1/s1
InChIKeyTYNOJXZQDSWICU-SNVBAGLBSA-N
MW380.35 g/mol
LogP1.82
Rot. Bonds5

About 1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 95124868) has the molecular formula C17H18F2N4O4 and a molecular weight of 380.35 g/mol. Its IUPAC name is 1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID95124868
Molecular FormulaC17H18F2N4O4
Molecular Weight380.35 g/mol
Exact Mass380.13
IUPAC Name1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCOc1c(F)ccc(C(=O)N2CCC[C@@H](Cn3cc(C(=O)O)nn3)C2)c1F
InChIInChI=1S/C17H18F2N4O4/c1-27-15-12(18)5-4-11(14(15)19)16(24)22-6-2-3-10(7-22)8-23-9-13(17(25)26)20-21-23/h4-5,9-10H,2-3,6-8H2,1H3,(H,25,26)/t10-/m1/s1
InChIKeyTYNOJXZQDSWICU-SNVBAGLBSA-N
XLogP1.82
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95125167
1-[[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95193191
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95121607
1-[[1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50952503
1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50950697
1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95207200
1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95206656
(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56894129
1-[[(3R)-1-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95211600
1-[[1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56714482
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-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 95124868) is 1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is COc1c(F)ccc(C(=O)N2CCC[C@@H](Cn3cc(C(=O)O)nn3)C2)c1F.
What is the InChIKey of 1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is TYNOJXZQDSWICU-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18F2N4O4/c1-27-15-12(18)5-4-11(14(15)19)16(24)22-6-2-3-10(7-22)8-23-9-13(17(25)26)20-21-23/h4-5,9-10H,2-3,6-8H2,1H3,(H,25,26)/t10-/m1/s1.
What are the key properties of 1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 380.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 95124868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).