6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile

C39H31F3N4O3S — CID 90303030

IUPAC6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile
SMILESCOc1ccc(C(NC2=N[C@@](C)(c3cc(C#Cc4ccc(C#N)cn4)cs3)C[C@@H](C(F)(F)F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H31F3N4O3S/c1-37(35-21-26(25-50-35)9-15-31-16-10-27(23-43)24-44-31)22-34(39(40,41)42)49-36(45-37)46-38(28-7-5-4-6-8-28,29-11-17-32(47-2)18-12-29)30-13-19-33(48-3)20-14-30/h4-8,10-14,16-21,24-25,34H,22H2,1-3H3,(H,45,46)/t34-,37+/m0/s1
InChIKeyYSYXSBNSDVFJFN-PIZIKKFZSA-N
MW692.76 g/mol
LogP7.94
Rot. Bonds7

About 6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile

6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile (PubChem CID 90303030) has the molecular formula C39H31F3N4O3S and a molecular weight of 692.76 g/mol. Its IUPAC name is 6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile
PubChem CID90303030
Molecular FormulaC39H31F3N4O3S
Molecular Weight692.76 g/mol
Exact Mass692.21
IUPAC Name6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile
SMILESCOc1ccc(C(NC2=N[C@@](C)(c3cc(C#Cc4ccc(C#N)cn4)cs3)C[C@@H](C(F)(F)F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H31F3N4O3S/c1-37(35-21-26(25-50-35)9-15-31-16-10-27(23-43)24-44-31)22-34(39(40,41)42)49-36(45-37)46-38(28-7-5-4-6-8-28,29-11-17-32(47-2)18-12-29)30-13-19-33(48-3)20-14-30/h4-8,10-14,16-21,24-25,34H,22H2,1-3H3,(H,45,46)/t34-,37+/m0/s1
InChIKeyYSYXSBNSDVFJFN-PIZIKKFZSA-N
XLogP7.94
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile (CID 90303030) is 6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile is COc1ccc(C(NC2=N[C@@](C)(c3cc(C#Cc4ccc(C#N)cn4)cs3)C[C@@H](C(F)(F)F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile?
The InChIKey is YSYXSBNSDVFJFN-PIZIKKFZSA-N. The full InChI is InChI=1S/C39H31F3N4O3S/c1-37(35-21-26(25-50-35)9-15-31-16-10-27(23-43)24-44-31)22-34(39(40,41)42)49-36(45-37)46-38(28-7-5-4-6-8-28,29-11-17-32(47-2)18-12-29)30-13-19-33(48-3)20-14-30/h4-8,10-14,16-21,24-25,34H,22H2,1-3H3,(H,45,46)/t34-,37+/m0/s1.
What are the key properties of 6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile?
6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile has a molecular weight of 692.76 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 90303030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).