N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide

C25H27FN2O4 — CID 10138028

IUPACN-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide
SMILESCOC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)n4cccc4)cc3)c2)CCOCC1
InChIInChI=1S/C25H27FN2O4/c1-27(24(29)28-11-3-4-12-28)22-7-5-19(6-8-22)18-32-23-16-20(15-21(26)17-23)25(30-2)9-13-31-14-10-25/h3-8,11-12,15-17H,9-10,13-14,18H2,1-2H3
InChIKeyVSGPZHAPWPPFRB-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.96
Rot. Bonds6

About N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide

N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide (PubChem CID 10138028) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide
PubChem CID10138028
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC NameN-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide
SMILESCOC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)n4cccc4)cc3)c2)CCOCC1
InChIInChI=1S/C25H27FN2O4/c1-27(24(29)28-11-3-4-12-28)22-7-5-19(6-8-22)18-32-23-16-20(15-21(26)17-23)25(30-2)9-13-31-14-10-25/h3-8,11-12,15-17H,9-10,13-14,18H2,1-2H3
InChIKeyVSGPZHAPWPPFRB-UHFFFAOYSA-N
XLogP4.96
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide?
The IUPAC name of N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide (CID 10138028) is N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide.
What is the SMILES notation for N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide?
The canonical SMILES for N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide is COC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)n4cccc4)cc3)c2)CCOCC1.
What is the InChIKey of N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide?
The InChIKey is VSGPZHAPWPPFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-27(24(29)28-11-3-4-12-28)22-7-5-19(6-8-22)18-32-23-16-20(15-21(26)17-23)25(30-2)9-13-31-14-10-25/h3-8,11-12,15-17H,9-10,13-14,18H2,1-2H3.
What are the key properties of N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide?
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylpyrrole-1-carboxamide is sourced from PubChem (CID 10138028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).