N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide

C28H31FN2O3 — CID 155288246

IUPACN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CCCCO4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C28H31FN2O3/c1-17-20(19-14-24(29)23(16-30)27(15-19)33-3)8-6-9-21(17)22-10-7-11-25(18(22)2)31-28(32)26-12-4-5-13-34-26/h6-11,14-15,26H,4-5,12-13,16,30H2,1-3H3,(H,31,32)
InChIKeyPRRUQTXHTQHHRQ-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.75
Rot. Bonds6

About N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide (PubChem CID 155288246) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide
PubChem CID155288246
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CCCCO4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C28H31FN2O3/c1-17-20(19-14-24(29)23(16-30)27(15-19)33-3)8-6-9-21(17)22-10-7-11-25(18(22)2)31-28(32)26-12-4-5-13-34-26/h6-11,14-15,26H,4-5,12-13,16,30H2,1-3H3,(H,31,32)
InChIKeyPRRUQTXHTQHHRQ-UHFFFAOYSA-N
XLogP5.75
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide?
The IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide (CID 155288246) is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide.
What is the SMILES notation for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide?
The canonical SMILES for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4CCCCO4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide?
The InChIKey is PRRUQTXHTQHHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-17-20(19-14-24(29)23(16-30)27(15-19)33-3)8-6-9-21(17)22-10-7-11-25(18(22)2)31-28(32)26-12-4-5-13-34-26/h6-11,14-15,26H,4-5,12-13,16,30H2,1-3H3,(H,31,32).
What are the key properties of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide?
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide is sourced from PubChem (CID 155288246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).