N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C11H14F3N5O2 — CID 64511280

IUPACN-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C11H14F3N5O2/c1-18(4-8-15-6-16-17-8)10(21)7-2-9(20)19(3-7)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,16,17)
InChIKeyCIDSGEMJVYIMCZ-UHFFFAOYSA-N
MW305.26 g/mol
LogP0.17
Rot. Bonds4

About N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 64511280) has the molecular formula C11H14F3N5O2 and a molecular weight of 305.26 g/mol. Its IUPAC name is N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID64511280
Molecular FormulaC11H14F3N5O2
Molecular Weight305.26 g/mol
Exact Mass305.11
IUPAC NameN-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C11H14F3N5O2/c1-18(4-8-15-6-16-17-8)10(21)7-2-9(20)19(3-7)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,16,17)
InChIKeyCIDSGEMJVYIMCZ-UHFFFAOYSA-N
XLogP0.17
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 64511280) is N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is CN(Cc1ncn[nH]1)C(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is CIDSGEMJVYIMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O2/c1-18(4-8-15-6-16-17-8)10(21)7-2-9(20)19(3-7)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,16,17).
What are the key properties of N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 305.26 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 64511280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).