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

C32H32BrFN2O3 — CID 70557553

IUPACN-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine
SMILESCOc1ccc(C(NC2CNCC(C)(c3cc(Br)ccc3F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H32BrFN2O3/c1-31(28-19-25(33)13-18-29(28)34)21-35-20-30(39-31)36-32(22-7-5-4-6-8-22,23-9-14-26(37-2)15-10-23)24-11-16-27(38-3)17-12-24/h4-19,30,35-36H,20-21H2,1-3H3
InChIKeyUOHPZENNMZPKRK-UHFFFAOYSA-N
MW591.52 g/mol
LogP6.35
Rot. Bonds8

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

N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine (PubChem CID 70557553) has the molecular formula C32H32BrFN2O3 and a molecular weight of 591.52 g/mol. Its IUPAC name is N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine.

Molecular Properties

Compound NameN-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine
PubChem CID70557553
Molecular FormulaC32H32BrFN2O3
Molecular Weight591.52 g/mol
Exact Mass590.16
IUPAC NameN-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine
SMILESCOc1ccc(C(NC2CNCC(C)(c3cc(Br)ccc3F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H32BrFN2O3/c1-31(28-19-25(33)13-18-29(28)34)21-35-20-30(39-31)36-32(22-7-5-4-6-8-22,23-9-14-26(37-2)15-10-23)24-11-16-27(38-3)17-12-24/h4-19,30,35-36H,20-21H2,1-3H3
InChIKeyUOHPZENNMZPKRK-UHFFFAOYSA-N
XLogP6.35
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.52
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 66931613
(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
CID 58304193
(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane
CID 158116589
(3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole
CID 122462083
5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one
CID 76688700
CID 71077749
CID 71077749
(1S,5R)-1-(5-bromo-2-fluorophenyl)-3-azabicyclo[3.1.0]hexane
CID 150644422
N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
CID 71009156
(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 158365159
5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile
CID 118599909
(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90308169
3-(5-bromo-2-fluorophenyl)azetidin-3-ol
CID 79742267

Frequently Asked Questions

What is the IUPAC name of N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine?
The IUPAC name of N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine (CID 70557553) is N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine.
What is the SMILES notation for N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine?
The canonical SMILES for N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine is COc1ccc(C(NC2CNCC(C)(c3cc(Br)ccc3F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine?
The InChIKey is UOHPZENNMZPKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrFN2O3/c1-31(28-19-25(33)13-18-29(28)34)21-35-20-30(39-31)36-32(22-7-5-4-6-8-22,23-9-14-26(37-2)15-10-23)24-11-16-27(38-3)17-12-24/h4-19,30,35-36H,20-21H2,1-3H3.
What are the key properties of N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine?
N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine has a molecular weight of 591.52 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine is sourced from PubChem (CID 70557553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).