N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

C18H22F3N5O2 — CID 45173316

IUPACN-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCCN1CCCC(O)C1)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C18H22F3N5O2/c19-18(20,21)14-4-1-3-13(9-14)10-26-12-16(23-24-26)17(28)22-6-8-25-7-2-5-15(27)11-25/h1,3-4,9,12,15,27H,2,5-8,10-11H2,(H,22,28)
InChIKeyKWPYJKZEQDOGCC-UHFFFAOYSA-N
MW397.40 g/mol
LogP1.53
Rot. Bonds6

About N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 45173316) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID45173316
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC NameN-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCCN1CCCC(O)C1)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C18H22F3N5O2/c19-18(20,21)14-4-1-3-13(9-14)10-26-12-16(23-24-26)17(28)22-6-8-25-7-2-5-15(27)11-25/h1,3-4,9,12,15,27H,2,5-8,10-11H2,(H,22,28)
InChIKeyKWPYJKZEQDOGCC-UHFFFAOYSA-N
XLogP1.53
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021
azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 42189413
N-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42292618
1-benzyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 24633183
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 30980962
3-(3-hydroxypiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 111912607
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 28731341
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 63386578
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 24904810
1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 119392183
1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
CID 6488121

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 45173316) is N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is O=C(NCCN1CCCC(O)C1)c1cn(Cc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is KWPYJKZEQDOGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c19-18(20,21)14-4-1-3-13(9-14)10-26-12-16(23-24-26)17(28)22-6-8-25-7-2-5-15(27)11-25/h1,3-4,9,12,15,27H,2,5-8,10-11H2,(H,22,28).
What are the key properties of N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 45173316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).