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

C23H28FN3O — CID 59401834

IUPAC3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C23H28FN3O/c1-16-13-20(26-12-10-21(15-26)27-11-4-5-17(27)2)8-9-22(16)25-23(28)18-6-3-7-19(24)14-18/h3,6-9,13-14,17,21H,4-5,10-12,15H2,1-2H3,(H,25,28)
InChIKeyCFBQODKVKOEVIB-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.45
Rot. Bonds4

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

3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide (PubChem CID 59401834) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
PubChem CID59401834
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C23H28FN3O/c1-16-13-20(26-12-10-21(15-26)27-11-4-5-17(27)2)8-9-22(16)25-23(28)18-6-3-7-19(24)14-18/h3,6-9,13-14,17,21H,4-5,10-12,15H2,1-2H3,(H,25,28)
InChIKeyCFBQODKVKOEVIB-UHFFFAOYSA-N
XLogP4.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide (CID 59401834) is 3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide is Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The InChIKey is CFBQODKVKOEVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-16-13-20(26-12-10-21(15-26)27-11-4-5-17(27)2)8-9-22(16)25-23(28)18-6-3-7-19(24)14-18/h3,6-9,13-14,17,21H,4-5,10-12,15H2,1-2H3,(H,25,28).
What are the key properties of 3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide has a molecular weight of 381.50 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 59401834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).