N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C11H16F3N5O — CID 80682433

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCn1cnc(CCNC(=O)C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C11H16F3N5O/c1-19-7-17-8(18-19)2-4-16-9(20)10(11(12,13)14)3-5-15-6-10/h7,15H,2-6H2,1H3,(H,16,20)
InChIKeyJZSIESLIMIJSMN-UHFFFAOYSA-N
MW291.28 g/mol
LogP0.02
Rot. Bonds4

About N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 80682433) has the molecular formula C11H16F3N5O and a molecular weight of 291.28 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID80682433
Molecular FormulaC11H16F3N5O
Molecular Weight291.28 g/mol
Exact Mass291.13
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCn1cnc(CCNC(=O)C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C11H16F3N5O/c1-19-7-17-8(18-19)2-4-16-9(20)10(11(12,13)14)3-5-15-6-10/h7,15H,2-6H2,1H3,(H,16,20)
InChIKeyJZSIESLIMIJSMN-UHFFFAOYSA-N
XLogP0.02
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 80682433) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is Cn1cnc(CCNC(=O)C2(C(F)(F)F)CCNC2)n1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is JZSIESLIMIJSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O/c1-19-7-17-8(18-19)2-4-16-9(20)10(11(12,13)14)3-5-15-6-10/h7,15H,2-6H2,1H3,(H,16,20).
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 291.28 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 80682433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).