1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid

C20H19F2N5O2 — CID 110278031

IUPAC1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)C1
InChIInChI=1S/C20H19F2N5O2/c21-15-8-16(22)10-17(9-15)27-19(13-3-5-23-6-4-13)18(24-25-27)12-26-7-1-2-14(11-26)20(28)29/h3-6,8-10,14H,1-2,7,11-12H2,(H,28,29)
InChIKeyPTQWXKZNBZXTPV-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.90
Rot. Bonds5

About 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid

1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 110278031) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid
PubChem CID110278031
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)C1
InChIInChI=1S/C20H19F2N5O2/c21-15-8-16(22)10-17(9-15)27-19(13-3-5-23-6-4-13)18(24-25-27)12-26-7-1-2-14(11-26)20(28)29/h3-6,8-10,14H,1-2,7,11-12H2,(H,28,29)
InChIKeyPTQWXKZNBZXTPV-UHFFFAOYSA-N
XLogP2.90
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate
CID 94674534
1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 122040854
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
1-[(3-methoxypyrazin-2-yl)methyl]piperidine-3-carboxylic acid
CID 71648413
1-[(4-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 178133859
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
1-[(5-carbamoyl-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 43440688
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904719
(3R)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidine-3-carboxylic acid
CID 125149368
1-[6-(3,5-difluorophenyl)pyridazin-3-yl]piperidine-3-carboxylic acid
CID 56770353
1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid;hydrochloride
CID 45075015

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid (CID 110278031) is 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)C1.
What is the InChIKey of 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is PTQWXKZNBZXTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c21-15-8-16(22)10-17(9-15)27-19(13-3-5-23-6-4-13)18(24-25-27)12-26-7-1-2-14(11-26)20(28)29/h3-6,8-10,14H,1-2,7,11-12H2,(H,28,29).
What are the key properties of 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid?
1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 110278031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).