(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine

C34H32BrF3N2O3 — CID 58304193

IUPAC(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
SMILESCOc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)C(F)(F)C(C)(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H32BrF3N2O3/c1-31(2)34(37,38)32(3,28-21-25(35)15-20-29(28)36)39-30(43-31)40-33(22-9-7-6-8-10-22,23-11-16-26(41-4)17-12-23)24-13-18-27(42-5)19-14-24/h6-21H,1-5H3,(H,39,40)/t32-/m1/s1
InChIKeyUIMRGJNWERLDBK-JGCGQSQUSA-N
MW653.54 g/mol
LogP8.20
Rot. Bonds7

About (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine

(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine (PubChem CID 58304193) has the molecular formula C34H32BrF3N2O3 and a molecular weight of 653.54 g/mol. Its IUPAC name is (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
PubChem CID58304193
Molecular FormulaC34H32BrF3N2O3
Molecular Weight653.54 g/mol
Exact Mass652.15
IUPAC Name(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
SMILESCOc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)C(F)(F)C(C)(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H32BrF3N2O3/c1-31(2)34(37,38)32(3,28-21-25(35)15-20-29(28)36)39-30(43-31)40-33(22-9-7-6-8-10-22,23-11-16-26(41-4)17-12-23)24-13-18-27(42-5)19-14-24/h6-21H,1-5H3,(H,39,40)/t32-/m1/s1
InChIKeyUIMRGJNWERLDBK-JGCGQSQUSA-N
XLogP8.20
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.54
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
CID 71009160
3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile
CID 71009108
(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 66931613
(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane
CID 158116589
3-[3-[(6R)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,4,6-trimethyl-1,3-oxazin-6-yl]-4-fluorophenyl]-4-chlorobenzonitrile
CID 71014664
N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine
CID 70557553
CID 71077749
CID 71077749
(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
N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 175951345

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
The IUPAC name of (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) is (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine.
What is the SMILES notation for (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
The canonical SMILES for (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine is COc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)C(F)(F)C(C)(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
The InChIKey is UIMRGJNWERLDBK-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H32BrF3N2O3/c1-31(2)34(37,38)32(3,28-21-25(35)15-20-29(28)36)39-30(43-31)40-33(22-9-7-6-8-10-22,23-11-16-26(41-4)17-12-23)24-13-18-27(42-5)19-14-24/h6-21H,1-5H3,(H,39,40)/t32-/m1/s1.
What are the key properties of (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine has a molecular weight of 653.54 g/mol, XLogP of 8.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine is sourced from PubChem (CID 58304193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).