2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide

C28H32FN3O — CID 46062975

IUPAC2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCC(C)CN(CC1CN(Cc2ccccn2)CC1c1ccccc1)C(=O)c1ccccc1F
InChIInChI=1S/C28H32FN3O/c1-21(2)16-32(28(33)25-13-6-7-14-27(25)29)18-23-17-31(19-24-12-8-9-15-30-24)20-26(23)22-10-4-3-5-11-22/h3-15,21,23,26H,16-20H2,1-2H3
InChIKeyMTFSYEJGJHCSJB-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.23
Rot. Bonds8

About 2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide

2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 46062975) has the molecular formula C28H32FN3O and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID46062975
Molecular FormulaC28H32FN3O
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCC(C)CN(CC1CN(Cc2ccccn2)CC1c1ccccc1)C(=O)c1ccccc1F
InChIInChI=1S/C28H32FN3O/c1-21(2)16-32(28(33)25-13-6-7-14-27(25)29)18-23-17-31(19-24-12-8-9-15-30-24)20-26(23)22-10-4-3-5-11-22/h3-15,21,23,26H,16-20H2,1-2H3
InChIKeyMTFSYEJGJHCSJB-UHFFFAOYSA-N
XLogP5.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide (CID 46062975) is 2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide is CC(C)CN(CC1CN(Cc2ccccn2)CC1c1ccccc1)C(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is MTFSYEJGJHCSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O/c1-21(2)16-32(28(33)25-13-6-7-14-27(25)29)18-23-17-31(19-24-12-8-9-15-30-24)20-26(23)22-10-4-3-5-11-22/h3-15,21,23,26H,16-20H2,1-2H3.
What are the key properties of 2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide?
2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 445.58 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methylpropyl)-N-[[4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 46062975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).