(5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine

C27H31F3N2O4 — CID 143972905

IUPAC(5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine
SMILESCOc1ccc(COC(CC(CNc2ccc(F)cc2)OC)[C@@H](N)COc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C27H31F3N2O4/c1-33-23-9-3-18(4-10-23)16-36-27(26(31)17-35-24-12-20(29)11-21(30)13-24)14-25(34-2)15-32-22-7-5-19(28)6-8-22/h3-13,25-27,32H,14-17,31H2,1-2H3/t25?,26-,27?/m0/s1
InChIKeyDUUUEVXZTROGBW-QLLQDVQFSA-N
MW504.55 g/mol
LogP4.92
Rot. Bonds14

About (5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine

(5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine (PubChem CID 143972905) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is (5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine.

Molecular Properties

Compound Name(5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine
PubChem CID143972905
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name(5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine
SMILESCOc1ccc(COC(CC(CNc2ccc(F)cc2)OC)[C@@H](N)COc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C27H31F3N2O4/c1-33-23-9-3-18(4-10-23)16-36-27(26(31)17-35-24-12-20(29)11-21(30)13-24)14-25(34-2)15-32-22-7-5-19(28)6-8-22/h3-13,25-27,32H,14-17,31H2,1-2H3/t25?,26-,27?/m0/s1
InChIKeyDUUUEVXZTROGBW-QLLQDVQFSA-N
XLogP4.92
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine?
The IUPAC name of (5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine (CID 143972905) is (5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine.
What is the SMILES notation for (5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine?
The canonical SMILES for (5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine is COc1ccc(COC(CC(CNc2ccc(F)cc2)OC)[C@@H](N)COc2cc(F)cc(F)c2)cc1.
What is the InChIKey of (5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine?
The InChIKey is DUUUEVXZTROGBW-QLLQDVQFSA-N. The full InChI is InChI=1S/C27H31F3N2O4/c1-33-23-9-3-18(4-10-23)16-36-27(26(31)17-35-24-12-20(29)11-21(30)13-24)14-25(34-2)15-32-22-7-5-19(28)6-8-22/h3-13,25-27,32H,14-17,31H2,1-2H3/t25?,26-,27?/m0/s1.
What are the key properties of (5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine?
(5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine has a molecular weight of 504.55 g/mol, XLogP of 4.92, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine is sourced from PubChem (CID 143972905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).