N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide

C24H30FNO3 — CID 100683990

IUPACN-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
SMILESCC[C@@H](C)Oc1c(C)cc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C
InChIInChI=1S/C24H30FNO3/c1-5-18(4)29-22-16(2)14-21(15-17(22)3)26-23(27)24(10-12-28-13-11-24)19-6-8-20(25)9-7-19/h6-9,14-15,18H,5,10-13H2,1-4H3,(H,26,27)/t18-/m1/s1
InChIKeyZMUPGYOSZLMXCV-GOSISDBHSA-N
MW399.51 g/mol
LogP5.31
Rot. Bonds6

About N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide

N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide (PubChem CID 100683990) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
PubChem CID100683990
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC NameN-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
SMILESCC[C@@H](C)Oc1c(C)cc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C
InChIInChI=1S/C24H30FNO3/c1-5-18(4)29-22-16(2)14-21(15-17(22)3)26-23(27)24(10-12-28-13-11-24)19-6-8-20(25)9-7-19/h6-9,14-15,18H,5,10-13H2,1-4H3,(H,26,27)/t18-/m1/s1
InChIKeyZMUPGYOSZLMXCV-GOSISDBHSA-N
XLogP5.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 100674689
N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 100674701
N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683972
N-(4-butan-2-yloxy-3,5-dimethylphenyl)-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 133188311
methyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749064
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100664966
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-4-phenyloxane-4-carboxamide
CID 100679396
N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680272
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673683
N-(4-butan-2-yloxyphenyl)-4-phenyloxane-4-carboxamide
CID 133187943
N-[4-(dimethylamino)-3-methylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 60582638
N-[4-[(2S)-butan-2-yl]oxyphenyl]-4-phenyloxane-4-carboxamide
CID 94646439

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide (CID 100683990) is N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide is CC[C@@H](C)Oc1c(C)cc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide?
The InChIKey is ZMUPGYOSZLMXCV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30FNO3/c1-5-18(4)29-22-16(2)14-21(15-17(22)3)26-23(27)24(10-12-28-13-11-24)19-6-8-20(25)9-7-19/h6-9,14-15,18H,5,10-13H2,1-4H3,(H,26,27)/t18-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide?
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 100683990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).