N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C13H21F3N2O2 — CID 122142725

IUPACN-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC1CCCOC1)C1CCCN1CC(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c14-13(15,16)9-18-5-1-4-11(18)12(19)17-7-10-3-2-6-20-8-10/h10-11H,1-9H2,(H,17,19)
InChIKeyWTQGKDMHMZSPMJ-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.56
Rot. Bonds4

About N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 122142725) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID122142725
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC NameN-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC1CCCOC1)C1CCCN1CC(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c14-13(15,16)9-18-5-1-4-11(18)12(19)17-7-10-3-2-6-20-8-10/h10-11H,1-9H2,(H,17,19)
InChIKeyWTQGKDMHMZSPMJ-UHFFFAOYSA-N
XLogP1.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 122142725) is N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC1CCCOC1)C1CCCN1CC(F)(F)F.
What is the InChIKey of N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is WTQGKDMHMZSPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c14-13(15,16)9-18-5-1-4-11(18)12(19)17-7-10-3-2-6-20-8-10/h10-11H,1-9H2,(H,17,19).
What are the key properties of N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 294.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 122142725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).