(2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide

C12H16F3N5O3 — CID 126806740

IUPAC(2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide
SMILESCN(C)C(=O)[C@H]1CC[C@@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)O1
InChIInChI=1S/C12H16F3N5O3/c1-20(2)10(22)7-4-3-6(23-7)9(21)16-5-8-17-11(19-18-8)12(13,14)15/h6-7H,3-5H2,1-2H3,(H,16,21)(H,17,18,19)/t6-,7+/m0/s1
InChIKeyKTCIDAMAWQWUFR-NKWVEPMBSA-N
MW335.29 g/mol
LogP0.08
Rot. Bonds4

About (2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide

(2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide (PubChem CID 126806740) has the molecular formula C12H16F3N5O3 and a molecular weight of 335.29 g/mol. Its IUPAC name is (2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide.

Molecular Properties

Compound Name(2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide
PubChem CID126806740
Molecular FormulaC12H16F3N5O3
Molecular Weight335.29 g/mol
Exact Mass335.12
IUPAC Name(2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide
SMILESCN(C)C(=O)[C@H]1CC[C@@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)O1
InChIInChI=1S/C12H16F3N5O3/c1-20(2)10(22)7-4-3-6(23-7)9(21)16-5-8-17-11(19-18-8)12(13,14)15/h6-7H,3-5H2,1-2H3,(H,16,21)(H,17,18,19)/t6-,7+/m0/s1
InChIKeyKTCIDAMAWQWUFR-NKWVEPMBSA-N
XLogP0.08
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide?
The IUPAC name of (2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide (CID 126806740) is (2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide.
What is the SMILES notation for (2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide?
The canonical SMILES for (2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide is CN(C)C(=O)[C@H]1CC[C@@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)O1.
What is the InChIKey of (2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide?
The InChIKey is KTCIDAMAWQWUFR-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H16F3N5O3/c1-20(2)10(22)7-4-3-6(23-7)9(21)16-5-8-17-11(19-18-8)12(13,14)15/h6-7H,3-5H2,1-2H3,(H,16,21)(H,17,18,19)/t6-,7+/m0/s1.
What are the key properties of (2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide?
(2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide has a molecular weight of 335.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-N,2-N-dimethyl-5-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]oxolane-2,5-dicarboxamide is sourced from PubChem (CID 126806740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).