3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide

C18H18F2N2O — CID 72719264

IUPAC3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
SMILESO=C(NCC1CCCN1c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O/c19-16-9-8-13(11-17(16)20)18(23)21-12-15-7-4-10-22(15)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,21,23)
InChIKeyASNBBLXNOXEJBQ-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.36
Rot. Bonds4

About 3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide

3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide (PubChem CID 72719264) has the molecular formula C18H18F2N2O and a molecular weight of 316.35 g/mol. Its IUPAC name is 3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
PubChem CID72719264
Molecular FormulaC18H18F2N2O
Molecular Weight316.35 g/mol
Exact Mass316.14
IUPAC Name3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
SMILESO=C(NCC1CCCN1c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O/c19-16-9-8-13(11-17(16)20)18(23)21-12-15-7-4-10-22(15)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,21,23)
InChIKeyASNBBLXNOXEJBQ-UHFFFAOYSA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide (CID 72719264) is 3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide is O=C(NCC1CCCN1c1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide?
The InChIKey is ASNBBLXNOXEJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O/c19-16-9-8-13(11-17(16)20)18(23)21-12-15-7-4-10-22(15)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,21,23).
What are the key properties of 3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide?
3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide has a molecular weight of 316.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 72719264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).