N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide

C21H24F3NO3 — CID 162437964

IUPACN-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide
SMILESCCC(CN(C=O)c1cc(F)cc(C(C)(C)O)c1)c1c(F)cc(OC)cc1F
InChIInChI=1S/C21H24F3NO3/c1-5-13(20-18(23)9-17(28-4)10-19(20)24)11-25(12-26)16-7-14(21(2,3)27)6-15(22)8-16/h6-10,12-13,27H,5,11H2,1-4H3
InChIKeyLCRMRULKQVFVQN-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.50
Rot. Bonds8

About N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide

N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide (PubChem CID 162437964) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide.

Molecular Properties

Compound NameN-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide
PubChem CID162437964
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC NameN-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide
SMILESCCC(CN(C=O)c1cc(F)cc(C(C)(C)O)c1)c1c(F)cc(OC)cc1F
InChIInChI=1S/C21H24F3NO3/c1-5-13(20-18(23)9-17(28-4)10-19(20)24)11-25(12-26)16-7-14(21(2,3)27)6-15(22)8-16/h6-10,12-13,27H,5,11H2,1-4H3
InChIKeyLCRMRULKQVFVQN-UHFFFAOYSA-N
XLogP4.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]formamide
CID 162437553
1-(difluoromethoxy)-4-methylbenzene;N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]formamide;N-methylformamide
CID 162437286
(2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde
CID 135370756
1-(2,6-difluoro-4-methoxyphenyl)-2-ethyl-N-methylbutan-1-amine
CID 54880491
2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene
CID 63427268
1-(2,6-difluoro-4-methoxyphenyl)-4-methylpentan-1-ol
CID 61100809
2-(1-chloro-2-methyl-2-phenylpropyl)-1,3-difluoro-5-methoxybenzene
CID 63427388
(2,4-dimethoxyphenyl)-(2,4,6-trifluorophenyl)methanol
CID 61089367
(2-chlorophenyl)-(2,6-difluoro-4-methoxyphenyl)methanol
CID 61100473
3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide
CID 162437577
2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene
CID 63427553
(2,6-difluoro-4-methoxyphenyl)-(2,3-dimethylphenyl)methanol
CID 61099270

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide?
The IUPAC name of N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide (CID 162437964) is N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide.
What is the SMILES notation for N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide?
The canonical SMILES for N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide is CCC(CN(C=O)c1cc(F)cc(C(C)(C)O)c1)c1c(F)cc(OC)cc1F.
What is the InChIKey of N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide?
The InChIKey is LCRMRULKQVFVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-5-13(20-18(23)9-17(28-4)10-19(20)24)11-25(12-26)16-7-14(21(2,3)27)6-15(22)8-16/h6-10,12-13,27H,5,11H2,1-4H3.
What are the key properties of N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide?
N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide has a molecular weight of 395.42 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluoro-4-methoxyphenyl)butyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]formamide is sourced from PubChem (CID 162437964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).