N-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide

C25H31FN2O3 — CID 10180853

IUPACN-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
SMILESCC1CCCN1C(=O)N(C)c1ccc(COc2cc(F)cc(C3CCOCC3)c2)cc1
InChIInChI=1S/C25H31FN2O3/c1-18-4-3-11-28(18)25(29)27(2)23-7-5-19(6-8-23)17-31-24-15-21(14-22(26)16-24)20-9-12-30-13-10-20/h5-8,14-16,18,20H,3-4,9-13,17H2,1-2H3
InChIKeyCEAARIGIAJIKBE-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.34
Rot. Bonds5

About N-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide

N-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide (PubChem CID 10180853) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
PubChem CID10180853
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC NameN-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
SMILESCC1CCCN1C(=O)N(C)c1ccc(COc2cc(F)cc(C3CCOCC3)c2)cc1
InChIInChI=1S/C25H31FN2O3/c1-18-4-3-11-28(18)25(29)27(2)23-7-5-19(6-8-23)17-31-24-15-21(14-22(26)16-24)20-9-12-30-13-10-20/h5-8,14-16,18,20H,3-4,9-13,17H2,1-2H3
InChIKeyCEAARIGIAJIKBE-UHFFFAOYSA-N
XLogP5.34
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.34
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-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide (CID 10180853) is N-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide is CC1CCCN1C(=O)N(C)c1ccc(COc2cc(F)cc(C3CCOCC3)c2)cc1.
What is the InChIKey of N-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide?
The InChIKey is CEAARIGIAJIKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-18-4-3-11-28(18)25(29)27(2)23-7-5-19(6-8-23)17-31-24-15-21(14-22(26)16-24)20-9-12-30-13-10-20/h5-8,14-16,18,20H,3-4,9-13,17H2,1-2H3.
What are the key properties of N-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide?
N-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide has a molecular weight of 426.53 g/mol, XLogP of 5.34, 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-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 10180853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).