N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide

C24H30FN3O2 — CID 10158549

IUPACN-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
SMILESCC1CCCN1C(=O)N(C)c1ccc(COc2cc(F)cc(N3CCCC3)c2)cc1
InChIInChI=1S/C24H30FN3O2/c1-18-6-5-13-28(18)24(29)26(2)21-9-7-19(8-10-21)17-30-23-15-20(25)14-22(16-23)27-11-3-4-12-27/h7-10,14-16,18H,3-6,11-13,17H2,1-2H3
InChIKeyWYLJTBWSTFBLGR-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.05
Rot. Bonds5

About N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide

N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide (PubChem CID 10158549) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
PubChem CID10158549
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC NameN-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
SMILESCC1CCCN1C(=O)N(C)c1ccc(COc2cc(F)cc(N3CCCC3)c2)cc1
InChIInChI=1S/C24H30FN3O2/c1-18-6-5-13-28(18)24(29)26(2)21-9-7-19(8-10-21)17-30-23-15-20(25)14-22(16-23)27-11-3-4-12-27/h7-10,14-16,18H,3-6,11-13,17H2,1-2H3
InChIKeyWYLJTBWSTFBLGR-UHFFFAOYSA-N
XLogP5.05
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide (CID 10158549) is N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide is CC1CCCN1C(=O)N(C)c1ccc(COc2cc(F)cc(N3CCCC3)c2)cc1.
What is the InChIKey of N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide?
The InChIKey is WYLJTBWSTFBLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-18-6-5-13-28(18)24(29)26(2)21-9-7-19(8-10-21)17-30-23-15-20(25)14-22(16-23)27-11-3-4-12-27/h7-10,14-16,18H,3-6,11-13,17H2,1-2H3.
What are the key properties of N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide?
N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide has a molecular weight of 411.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 10158549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).