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

C14H20F3N5O2 — CID 136532883

IUPAC1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1nc(C(F)(F)F)n[nH]1)C1CCCN1C1CCOCC1
InChIInChI=1S/C14H20F3N5O2/c15-14(16,17)13-19-11(20-21-13)8-18-12(23)10-2-1-5-22(10)9-3-6-24-7-4-9/h9-10H,1-8H2,(H,18,23)(H,19,20,21)
InChIKeyCKAHZOUVZGJWQF-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.08
Rot. Bonds4

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

1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 136532883) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID136532883
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Name1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1nc(C(F)(F)F)n[nH]1)C1CCCN1C1CCOCC1
InChIInChI=1S/C14H20F3N5O2/c15-14(16,17)13-19-11(20-21-13)8-18-12(23)10-2-1-5-22(10)9-3-6-24-7-4-9/h9-10H,1-8H2,(H,18,23)(H,19,20,21)
InChIKeyCKAHZOUVZGJWQF-UHFFFAOYSA-N
XLogP1.08
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.08
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-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide (CID 136532883) is 1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1nc(C(F)(F)F)n[nH]1)C1CCCN1C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CKAHZOUVZGJWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c15-14(16,17)13-19-11(20-21-13)8-18-12(23)10-2-1-5-22(10)9-3-6-24-7-4-9/h9-10H,1-8H2,(H,18,23)(H,19,20,21).
What are the key properties of 1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide?
1-(oxan-4-yl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 347.34 g/mol, XLogP of 1.08, 4 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-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 136532883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).