4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide

C20H17F7N2O2 — CID 25175933

IUPAC4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(OC(F)(F)C(F)F)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H17F7N2O2/c21-18(22)20(26,27)31-14-5-3-4-13(11-14)28-17(30)12-6-7-16(29-8-1-2-9-29)15(10-12)19(23,24)25/h3-7,10-11,18H,1-2,8-9H2,(H,28,30)
InChIKeyXRLYOQUZFMGNLG-UHFFFAOYSA-N
MW450.35 g/mol
LogP5.79
Rot. Bonds6

About 4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide

4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25175933) has the molecular formula C20H17F7N2O2 and a molecular weight of 450.35 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID25175933
Molecular FormulaC20H17F7N2O2
Molecular Weight450.35 g/mol
Exact Mass450.12
IUPAC Name4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(OC(F)(F)C(F)F)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H17F7N2O2/c21-18(22)20(26,27)31-14-5-3-4-13(11-14)28-17(30)12-6-7-16(29-8-1-2-9-29)15(10-12)19(23,24)25/h3-7,10-11,18H,1-2,8-9H2,(H,28,30)
InChIKeyXRLYOQUZFMGNLG-UHFFFAOYSA-N
XLogP5.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide (CID 25175933) is 4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(OC(F)(F)C(F)F)c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XRLYOQUZFMGNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7N2O2/c21-18(22)20(26,27)31-14-5-3-4-13(11-14)28-17(30)12-6-7-16(29-8-1-2-9-29)15(10-12)19(23,24)25/h3-7,10-11,18H,1-2,8-9H2,(H,28,30).
What are the key properties of 4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide?
4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 450.35 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25175933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).