4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C27H32FN3O — CID 46062983

IUPAC4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(CC1CN(Cc2cccn2C)CC1c1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H32FN3O/c1-20(2)31(27(32)22-11-13-24(28)14-12-22)17-23-16-30(18-25-10-7-15-29(25)3)19-26(23)21-8-5-4-6-9-21/h4-15,20,23,26H,16-19H2,1-3H3
InChIKeyJJWJJJGCPSDGGV-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.93
Rot. Bonds7

About 4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 46062983) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is 4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID46062983
Molecular FormulaC27H32FN3O
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC Name4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(CC1CN(Cc2cccn2C)CC1c1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H32FN3O/c1-20(2)31(27(32)22-11-13-24(28)14-12-22)17-23-16-30(18-25-10-7-15-29(25)3)19-26(23)21-8-5-4-6-9-21/h4-15,20,23,26H,16-19H2,1-3H3
InChIKeyJJWJJJGCPSDGGV-UHFFFAOYSA-N
XLogP4.93
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 46062983) is 4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is CC(C)N(CC1CN(Cc2cccn2C)CC1c1ccccc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is JJWJJJGCPSDGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O/c1-20(2)31(27(32)22-11-13-24(28)14-12-22)17-23-16-30(18-25-10-7-15-29(25)3)19-26(23)21-8-5-4-6-9-21/h4-15,20,23,26H,16-19H2,1-3H3.
What are the key properties of 4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 433.57 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 46062983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).