N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

C24H30FNO3 — CID 124938836

IUPACN-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCC[C@H](C)NC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1
InChIInChI=1S/C24H30FNO3/c1-4-17(2)26-23(27)24(10-12-29-13-11-24)16-18-6-5-7-19(14-18)21-15-20(25)8-9-22(21)28-3/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyTWNLUXLZJCCBIP-KRWDZBQOSA-N
MW399.51 g/mol
LogP4.76
Rot. Bonds7

About N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (PubChem CID 124938836) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
PubChem CID124938836
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC NameN-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCC[C@H](C)NC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1
InChIInChI=1S/C24H30FNO3/c1-4-17(2)26-23(27)24(10-12-29-13-11-24)16-18-6-5-7-19(14-18)21-15-20(25)8-9-22(21)28-3/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyTWNLUXLZJCCBIP-KRWDZBQOSA-N
XLogP4.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (CID 124938836) is N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is CC[C@H](C)NC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The InChIKey is TWNLUXLZJCCBIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30FNO3/c1-4-17(2)26-23(27)24(10-12-29-13-11-24)16-18-6-5-7-19(14-18)21-15-20(25)8-9-22(21)28-3/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,26,27)/t17-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 124938836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).