(6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine

C36H42FN3O3 — CID 70558097

IUPAC(6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine
SMILESCCCCNc1ccc(F)c([C@]2(C)CNCC(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c1
InChIInChI=1S/C36H42FN3O3/c1-5-6-22-39-29-16-21-33(37)32(23-29)35(2)25-38-24-34(43-35)40-36(26-10-8-7-9-11-26,27-12-17-30(41-3)18-13-27)28-14-19-31(42-4)20-15-28/h7-21,23,34,38-40H,5-6,22,24-25H2,1-4H3/t34?,35-/m0/s1
InChIKeyNPPCODBBNDQLTH-HTIIIDOHSA-N
MW583.75 g/mol
LogP6.80
Rot. Bonds12

About (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine

(6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine (PubChem CID 70558097) has the molecular formula C36H42FN3O3 and a molecular weight of 583.75 g/mol. Its IUPAC name is (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine.

Molecular Properties

Compound Name(6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine
PubChem CID70558097
Molecular FormulaC36H42FN3O3
Molecular Weight583.75 g/mol
Exact Mass583.32
IUPAC Name(6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine
SMILESCCCCNc1ccc(F)c([C@]2(C)CNCC(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c1
InChIInChI=1S/C36H42FN3O3/c1-5-6-22-39-29-16-21-33(37)32(23-29)35(2)25-38-24-34(43-35)40-36(26-10-8-7-9-11-26,27-12-17-30(41-3)18-13-27)28-14-19-31(42-4)20-15-28/h7-21,23,34,38-40H,5-6,22,24-25H2,1-4H3/t34?,35-/m0/s1
InChIKeyNPPCODBBNDQLTH-HTIIIDOHSA-N
XLogP6.80
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine?
The IUPAC name of (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine (CID 70558097) is (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine.
What is the SMILES notation for (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine?
The canonical SMILES for (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine is CCCCNc1ccc(F)c([C@]2(C)CNCC(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c1.
What is the InChIKey of (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine?
The InChIKey is NPPCODBBNDQLTH-HTIIIDOHSA-N. The full InChI is InChI=1S/C36H42FN3O3/c1-5-6-22-39-29-16-21-33(37)32(23-29)35(2)25-38-24-34(43-35)40-36(26-10-8-7-9-11-26,27-12-17-30(41-3)18-13-27)28-14-19-31(42-4)20-15-28/h7-21,23,34,38-40H,5-6,22,24-25H2,1-4H3/t34?,35-/m0/s1.
What are the key properties of (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine?
(6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine has a molecular weight of 583.75 g/mol, XLogP of 6.80, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine is sourced from PubChem (CID 70558097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).