4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid

C16H18F3N5O2 — CID 166291044

IUPAC4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2cn[nH]n2)CCN(Cc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H18F3N5O2/c17-16(18,19)11-1-2-12(20-8-11)10-24-5-3-15(4-6-24,14(25)26)7-13-9-21-23-22-13/h1-2,8-9H,3-7,10H2,(H,25,26)(H,21,22,23)
InChIKeyXIGDMGVXLBFQAO-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.13
Rot. Bonds5

About 4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid

4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 166291044) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid
PubChem CID166291044
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2cn[nH]n2)CCN(Cc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H18F3N5O2/c17-16(18,19)11-1-2-12(20-8-11)10-24-5-3-15(4-6-24,14(25)26)7-13-9-21-23-22-13/h1-2,8-9H,3-7,10H2,(H,25,26)(H,21,22,23)
InChIKeyXIGDMGVXLBFQAO-UHFFFAOYSA-N
XLogP2.13
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 162536610
1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 176896908
[4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid
CID 162536612
1-[(3,5-difluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
CID 171995648
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
CID 169104850
(2-methoxyphenyl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 141286639
1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
CID 171994100
6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 11364096
1-[[2-[4-(trifluoromethyl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]methyl]cyclopropane-1-carboxylic acid
CID 172609041
N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride
CID 126744985
2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]quinoxaline
CID 171327302
1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 112706925

Frequently Asked Questions

What is the IUPAC name of 4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 166291044) is 4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1(Cc2cn[nH]n2)CCN(Cc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is XIGDMGVXLBFQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c17-16(18,19)11-1-2-12(20-8-11)10-24-5-3-15(4-6-24,14(25)26)7-13-9-21-23-22-13/h1-2,8-9H,3-7,10H2,(H,25,26)(H,21,22,23).
What are the key properties of 4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 369.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-triazol-4-ylmethyl)-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 166291044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).