N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide

C16H18F3N5O2 — CID 174214649

IUPACN-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(C2CNCC2OCc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C16H18F3N5O2/c1-20-15(25)12-8-24(23-22-12)13-6-21-7-14(13)26-9-10-2-4-11(5-3-10)16(17,18)19/h2-5,8,13-14,21H,6-7,9H2,1H3,(H,20,25)
InChIKeyKJSKYZKREJQIHZ-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.39
Rot. Bonds5

About N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide

N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide (PubChem CID 174214649) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide
PubChem CID174214649
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC NameN-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(C2CNCC2OCc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C16H18F3N5O2/c1-20-15(25)12-8-24(23-22-12)13-6-21-7-14(13)26-9-10-2-4-11(5-3-10)16(17,18)19/h2-5,8,13-14,21H,6-7,9H2,1H3,(H,20,25)
InChIKeyKJSKYZKREJQIHZ-UHFFFAOYSA-N
XLogP1.39
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide?
The IUPAC name of N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide (CID 174214649) is N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide is CNC(=O)c1cn(C2CNCC2OCc2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide?
The InChIKey is KJSKYZKREJQIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c1-20-15(25)12-8-24(23-22-12)13-6-21-7-14(13)26-9-10-2-4-11(5-3-10)16(17,18)19/h2-5,8,13-14,21H,6-7,9H2,1H3,(H,20,25).
What are the key properties of N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide?
N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide has a molecular weight of 369.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 174214649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).