N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide

C25H27F2NO3 — CID 18801057

IUPACN-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide
SMILESCOC1(c2ccc(C#Cc3cc(F)cc(F)c3NC(=O)C(C)(C)C)cc2)CCOCC1
InChIInChI=1S/C25H27F2NO3/c1-24(2,3)23(29)28-22-18(15-20(26)16-21(22)27)8-5-17-6-9-19(10-7-17)25(30-4)11-13-31-14-12-25/h6-7,9-10,15-16H,11-14H2,1-4H3,(H,28,29)
InChIKeyXPIHPPMTRGIGPL-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.00
Rot. Bonds3

About N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide

N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 18801057) has the molecular formula C25H27F2NO3 and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide
PubChem CID18801057
Molecular FormulaC25H27F2NO3
Molecular Weight427.49 g/mol
Exact Mass427.20
IUPAC NameN-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide
SMILESCOC1(c2ccc(C#Cc3cc(F)cc(F)c3NC(=O)C(C)(C)C)cc2)CCOCC1
InChIInChI=1S/C25H27F2NO3/c1-24(2,3)23(29)28-22-18(15-20(26)16-21(22)27)8-5-17-6-9-19(10-7-17)25(30-4)11-13-31-14-12-25/h6-7,9-10,15-16H,11-14H2,1-4H3,(H,28,29)
InChIKeyXPIHPPMTRGIGPL-UHFFFAOYSA-N
XLogP5.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide (CID 18801057) is N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide is COC1(c2ccc(C#Cc3cc(F)cc(F)c3NC(=O)C(C)(C)C)cc2)CCOCC1.
What is the InChIKey of N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is XPIHPPMTRGIGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO3/c1-24(2,3)23(29)28-22-18(15-20(26)16-21(22)27)8-5-17-6-9-19(10-7-17)25(30-4)11-13-31-14-12-25/h6-7,9-10,15-16H,11-14H2,1-4H3,(H,28,29).
What are the key properties of N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide?
N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 427.49 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-6-[2-[4-(4-methoxyoxan-4-yl)phenyl]ethynyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 18801057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).