N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide

C25H26FNO5 — CID 58859121

IUPACN-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide
SMILESCC(C)(C)C(O)c1coc(C(=O)NCc2ccc(F)cc2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C25H26FNO5/c1-25(2,3)23(29)19-15-32-22(24(30)27-13-16-9-11-18(26)12-10-16)21(20(19)28)31-14-17-7-5-4-6-8-17/h4-12,15,23,29H,13-14H2,1-3H3,(H,27,30)
InChIKeyAWHFMSGRLAPCQH-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.37
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide

N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide (PubChem CID 58859121) has the molecular formula C25H26FNO5 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide
PubChem CID58859121
Molecular FormulaC25H26FNO5
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC NameN-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide
SMILESCC(C)(C)C(O)c1coc(C(=O)NCc2ccc(F)cc2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C25H26FNO5/c1-25(2,3)23(29)19-15-32-22(24(30)27-13-16-9-11-18(26)12-10-16)21(20(19)28)31-14-17-7-5-4-6-8-17/h4-12,15,23,29H,13-14H2,1-3H3,(H,27,30)
InChIKeyAWHFMSGRLAPCQH-UHFFFAOYSA-N
XLogP4.37
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 16197084
CID 16197084
CID 16197035
CID 16197035
CID 16197070
CID 16197070
CID 16197077
CID 16197077
CID 42226910
CID 42226910
CID 42227011
CID 42227011
CID 42227191
CID 42227191
CID 42227193
CID 42227193
CID 44059888
CID 44059888
CID 58859167
CID 58859167
CID 58859182
CID 58859182
CID 59600586
CID 59600586

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide (CID 58859121) is N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide is CC(C)(C)C(O)c1coc(C(=O)NCc2ccc(F)cc2)c(OCc2ccccc2)c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide?
The InChIKey is AWHFMSGRLAPCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO5/c1-25(2,3)23(29)19-15-32-22(24(30)27-13-16-9-11-18(26)12-10-16)21(20(19)28)31-14-17-7-5-4-6-8-17/h4-12,15,23,29H,13-14H2,1-3H3,(H,27,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide is sourced from PubChem (CID 58859121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).