2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C17H21F3N2O3 — CID 119045013

IUPAC2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCC1(C)C(C(F)(F)F)CCN1C(=O)Nc1ccc(OC2COC2)cc1
InChIInChI=1S/C17H21F3N2O3/c1-16(2)14(17(18,19)20)7-8-22(16)15(23)21-11-3-5-12(6-4-11)25-13-9-24-10-13/h3-6,13-14H,7-10H2,1-2H3,(H,21,23)
InChIKeyPQNTYRZEIPDQNI-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.66
Rot. Bonds3

About 2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 119045013) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID119045013
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCC1(C)C(C(F)(F)F)CCN1C(=O)Nc1ccc(OC2COC2)cc1
InChIInChI=1S/C17H21F3N2O3/c1-16(2)14(17(18,19)20)7-8-22(16)15(23)21-11-3-5-12(6-4-11)25-13-9-24-10-13/h3-6,13-14H,7-10H2,1-2H3,(H,21,23)
InChIKeyPQNTYRZEIPDQNI-UHFFFAOYSA-N
XLogP3.66
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 119045013) is 2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CC1(C)C(C(F)(F)F)CCN1C(=O)Nc1ccc(OC2COC2)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is PQNTYRZEIPDQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-16(2)14(17(18,19)20)7-8-22(16)15(23)21-11-3-5-12(6-4-11)25-13-9-24-10-13/h3-6,13-14H,7-10H2,1-2H3,(H,21,23).
What are the key properties of 2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 358.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 119045013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).