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

C40H35Cl2F3N2O3 — CID 71009156

IUPACN-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
SMILESCOc1ccc(C(NC2=NC(C)(c3cc(-c4cc(Cl)cc(Cl)c4)ccc3F)C(F)(F)C(C)(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H35Cl2F3N2O3/c1-37(2)40(44,45)38(3,34-23-25(11-20-35(34)43)26-21-30(41)24-31(42)22-26)46-36(50-37)47-39(27-9-7-6-8-10-27,28-12-16-32(48-4)17-13-28)29-14-18-33(49-5)19-15-29/h6-24H,1-5H3,(H,46,47)
InChIKeyVUCBFQXZHWVOOI-UHFFFAOYSA-N
MW719.63 g/mol
LogP10.41
Rot. Bonds8

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

N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine (PubChem CID 71009156) has the molecular formula C40H35Cl2F3N2O3 and a molecular weight of 719.63 g/mol. Its IUPAC name is N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine.

Molecular Properties

Compound NameN-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
PubChem CID71009156
Molecular FormulaC40H35Cl2F3N2O3
Molecular Weight719.63 g/mol
Exact Mass718.20
IUPAC NameN-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
SMILESCOc1ccc(C(NC2=NC(C)(c3cc(-c4cc(Cl)cc(Cl)c4)ccc3F)C(F)(F)C(C)(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H35Cl2F3N2O3/c1-37(2)40(44,45)38(3,34-23-25(11-20-35(34)43)26-21-30(41)24-31(42)22-26)46-36(50-37)47-39(27-9-7-6-8-10-27,28-12-16-32(48-4)17-13-28)29-14-18-33(49-5)19-15-29/h6-24H,1-5H3,(H,46,47)
InChIKeyVUCBFQXZHWVOOI-UHFFFAOYSA-N
XLogP10.41
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.63
LogP ≤ 510.41
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

(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
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
(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-[(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
(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
(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 66931613
(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 158365159
(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane
CID 158116589
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
N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine
CID 70557553
CID 71077749
CID 71077749
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 N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
The IUPAC name of 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) is N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine.
What is the SMILES notation for N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
The canonical SMILES for N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine is COc1ccc(C(NC2=NC(C)(c3cc(-c4cc(Cl)cc(Cl)c4)ccc3F)C(F)(F)C(C)(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
The InChIKey is VUCBFQXZHWVOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35Cl2F3N2O3/c1-37(2)40(44,45)38(3,34-23-25(11-20-35(34)43)26-21-30(41)24-31(42)22-26)46-36(50-37)47-39(27-9-7-6-8-10-27,28-12-16-32(48-4)17-13-28)29-14-18-33(49-5)19-15-29/h6-24H,1-5H3,(H,46,47).
What are the key properties of N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?
N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine has a molecular weight of 719.63 g/mol, XLogP of 10.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine is sourced from PubChem (CID 71009156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).