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

C22H26FN3O — CID 59401835

IUPAC3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2)C1
InChIInChI=1S/C22H26FN3O/c1-16-4-3-12-26(16)21-11-13-25(15-21)20-9-7-19(8-10-20)24-22(27)17-5-2-6-18(23)14-17/h2,5-10,14,16,21H,3-4,11-13,15H2,1H3,(H,24,27)
InChIKeyKKKDKPNLCGIUKS-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.14
Rot. Bonds4

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

3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide (PubChem CID 59401835) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
PubChem CID59401835
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2)C1
InChIInChI=1S/C22H26FN3O/c1-16-4-3-12-26(16)21-11-13-25(15-21)20-9-7-19(8-10-20)24-22(27)17-5-2-6-18(23)14-17/h2,5-10,14,16,21H,3-4,11-13,15H2,1H3,(H,24,27)
InChIKeyKKKDKPNLCGIUKS-UHFFFAOYSA-N
XLogP4.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.14
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-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide (CID 59401835) is 3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide is CC1CCCN1C1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2)C1.
What is the InChIKey of 3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The InChIKey is KKKDKPNLCGIUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-16-4-3-12-26(16)21-11-13-25(15-21)20-9-7-19(8-10-20)24-22(27)17-5-2-6-18(23)14-17/h2,5-10,14,16,21H,3-4,11-13,15H2,1H3,(H,24,27).
What are the key properties of 3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide has a molecular weight of 367.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 59401835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).