benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium

C39H32F3N4O3S+ — CID 90303028

IUPACbenzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium
SMILESCOc1ccc([N+](Cc2ccccc2)(C2=N[C@](C)(c3cc(C#Cc4ccc(C#N)cn4)cs3)C[C@@H](C(F)(F)F)O2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H32F3N4O3S/c1-38(36-21-28(26-50-36)9-11-30-12-10-29(23-43)24-44-30)22-35(39(40,41)42)49-37(45-38)46(25-27-7-5-4-6-8-27,31-13-17-33(47-2)18-14-31)32-15-19-34(48-3)20-16-32/h4-8,10,12-21,24,26,35H,22,25H2,1-3H3/q+1/t35-,38-/m0/s1
InChIKeyAOBKFZMYFFUMHE-LFGICVIVSA-N
MW693.77 g/mol
LogP8.89
Rot. Bonds7

About benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium

benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium (PubChem CID 90303028) has the molecular formula C39H32F3N4O3S+ and a molecular weight of 693.77 g/mol. Its IUPAC name is benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium.

Molecular Properties

Compound Namebenzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium
PubChem CID90303028
Molecular FormulaC39H32F3N4O3S+
Molecular Weight693.77 g/mol
Exact Mass693.21
IUPAC Namebenzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium
SMILESCOc1ccc([N+](Cc2ccccc2)(C2=N[C@](C)(c3cc(C#Cc4ccc(C#N)cn4)cs3)C[C@@H](C(F)(F)F)O2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H32F3N4O3S/c1-38(36-21-28(26-50-36)9-11-30-12-10-29(23-43)24-44-30)22-35(39(40,41)42)49-37(45-38)46(25-27-7-5-4-6-8-27,31-13-17-33(47-2)18-14-31)32-15-19-34(48-3)20-16-32/h4-8,10,12-21,24,26,35H,22,25H2,1-3H3/q+1/t35-,38-/m0/s1
InChIKeyAOBKFZMYFFUMHE-LFGICVIVSA-N
XLogP8.89
TPSA76.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.77
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium?
The IUPAC name of benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium (CID 90303028) is benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium.
What is the SMILES notation for benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium?
The canonical SMILES for benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium is COc1ccc([N+](Cc2ccccc2)(C2=N[C@](C)(c3cc(C#Cc4ccc(C#N)cn4)cs3)C[C@@H](C(F)(F)F)O2)c2ccc(OC)cc2)cc1.
What is the InChIKey of benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium?
The InChIKey is AOBKFZMYFFUMHE-LFGICVIVSA-N. The full InChI is InChI=1S/C39H32F3N4O3S/c1-38(36-21-28(26-50-36)9-11-30-12-10-29(23-43)24-44-30)22-35(39(40,41)42)49-37(45-38)46(25-27-7-5-4-6-8-27,31-13-17-33(47-2)18-14-31)32-15-19-34(48-3)20-16-32/h4-8,10,12-21,24,26,35H,22,25H2,1-3H3/q+1/t35-,38-/m0/s1.
What are the key properties of benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium?
benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium has a molecular weight of 693.77 g/mol, XLogP of 8.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(4S,6S)-4-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium is sourced from PubChem (CID 90303028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).