1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide

C13H18F3N5O2 — CID 167886256

IUPAC1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCCN1C1CCOCC1
InChIInChI=1S/C13H18F3N5O2/c14-13(15,16)11-18-12(20-19-11)17-10(22)9-2-1-5-21(9)8-3-6-23-7-4-8/h8-9H,1-7H2,(H2,17,18,19,20,22)
InChIKeyIYFOEBZGQGAYBC-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.41
Rot. Bonds3

About 1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide

1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 167886256) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID167886256
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCCN1C1CCOCC1
InChIInChI=1S/C13H18F3N5O2/c14-13(15,16)11-18-12(20-19-11)17-10(22)9-2-1-5-21(9)8-3-6-23-7-4-8/h8-9H,1-7H2,(H2,17,18,19,20,22)
InChIKeyIYFOEBZGQGAYBC-UHFFFAOYSA-N
XLogP1.41
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide (CID 167886256) is 1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCCN1C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is IYFOEBZGQGAYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c14-13(15,16)11-18-12(20-19-11)17-10(22)9-2-1-5-21(9)8-3-6-23-7-4-8/h8-9H,1-7H2,(H2,17,18,19,20,22).
What are the key properties of 1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide?
1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 333.31 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167886256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).