2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide

C25H24ClFN2O2 — CID 134802799

IUPAC2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(F)cc1-c1ccc(CN2CCC(NC(=O)c3ccccc3Cl)C2)cc1
InChIInChI=1S/C25H24ClFN2O2/c1-31-24-11-10-19(27)14-22(24)18-8-6-17(7-9-18)15-29-13-12-20(16-29)28-25(30)21-4-2-3-5-23(21)26/h2-11,14,20H,12-13,15-16H2,1H3,(H,28,30)
InChIKeyBYBHCGJJMIEDKI-UHFFFAOYSA-N
MW438.93 g/mol
LogP5.16
Rot. Bonds6

About 2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide

2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide (PubChem CID 134802799) has the molecular formula C25H24ClFN2O2 and a molecular weight of 438.93 g/mol. Its IUPAC name is 2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
PubChem CID134802799
Molecular FormulaC25H24ClFN2O2
Molecular Weight438.93 g/mol
Exact Mass438.15
IUPAC Name2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(F)cc1-c1ccc(CN2CCC(NC(=O)c3ccccc3Cl)C2)cc1
InChIInChI=1S/C25H24ClFN2O2/c1-31-24-11-10-19(27)14-22(24)18-8-6-17(7-9-18)15-29-13-12-20(16-29)28-25(30)21-4-2-3-5-23(21)26/h2-11,14,20H,12-13,15-16H2,1H3,(H,28,30)
InChIKeyBYBHCGJJMIEDKI-UHFFFAOYSA-N
XLogP5.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide (CID 134802799) is 2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide is COc1ccc(F)cc1-c1ccc(CN2CCC(NC(=O)c3ccccc3Cl)C2)cc1.
What is the InChIKey of 2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The InChIKey is BYBHCGJJMIEDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O2/c1-31-24-11-10-19(27)14-22(24)18-8-6-17(7-9-18)15-29-13-12-20(16-29)28-25(30)21-4-2-3-5-23(21)26/h2-11,14,20H,12-13,15-16H2,1H3,(H,28,30).
What are the key properties of 2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 438.93 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 134802799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).