3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide

C24H30F2N2O2 — CID 70325594

IUPAC3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide
SMILESCOc1c(C(=O)NC(c2ccccc2)C(C)(C)N2CCCC2)cccc1C(C)(F)F
InChIInChI=1S/C24H30F2N2O2/c1-23(2,28-15-8-9-16-28)21(17-11-6-5-7-12-17)27-22(29)18-13-10-14-19(20(18)30-4)24(3,25)26/h5-7,10-14,21H,8-9,15-16H2,1-4H3,(H,27,29)
InChIKeyXTZKXSMNKGNNTE-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.15
Rot. Bonds7

About 3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide

3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 70325594) has the molecular formula C24H30F2N2O2 and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide
PubChem CID70325594
Molecular FormulaC24H30F2N2O2
Molecular Weight416.51 g/mol
Exact Mass416.23
IUPAC Name3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide
SMILESCOc1c(C(=O)NC(c2ccccc2)C(C)(C)N2CCCC2)cccc1C(C)(F)F
InChIInChI=1S/C24H30F2N2O2/c1-23(2,28-15-8-9-16-28)21(17-11-6-5-7-12-17)27-22(29)18-13-10-14-19(20(18)30-4)24(3,25)26/h5-7,10-14,21H,8-9,15-16H2,1-4H3,(H,27,29)
InChIKeyXTZKXSMNKGNNTE-UHFFFAOYSA-N
XLogP5.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide (CID 70325594) is 3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide is COc1c(C(=O)NC(c2ccccc2)C(C)(C)N2CCCC2)cccc1C(C)(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is XTZKXSMNKGNNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O2/c1-23(2,28-15-8-9-16-28)21(17-11-6-5-7-12-17)27-22(29)18-13-10-14-19(20(18)30-4)24(3,25)26/h5-7,10-14,21H,8-9,15-16H2,1-4H3,(H,27,29).
What are the key properties of 3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide?
3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 416.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-2-methoxy-N-(2-methyl-1-phenyl-2-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 70325594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).