6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile

C41H32F4N4O3 — CID 90303148

IUPAC6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile
SMILESCOc1ccc(C(c2ccccc2)N(C2=N[C@](C)(c3cc(C#Cc4ccc(C#N)cn4)ccc3F)C[C@@H](C(F)(F)F)O2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H32F4N4O3/c1-40(35-23-27(11-22-36(35)42)9-14-31-15-10-28(25-46)26-47-31)24-37(41(43,44)45)52-39(48-40)49(32-16-20-34(51-3)21-17-32)38(29-7-5-4-6-8-29)30-12-18-33(50-2)19-13-30/h4-8,10-13,15-23,26,37-38H,24H2,1-3H3/t37-,38?,40-/m0/s1
InChIKeyDLRRQACJUZUQJI-CPHSTLSWSA-N
MW704.72 g/mol
LogP8.73
Rot. Bonds7

About 6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile

6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile (PubChem CID 90303148) has the molecular formula C41H32F4N4O3 and a molecular weight of 704.72 g/mol. Its IUPAC name is 6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile
PubChem CID90303148
Molecular FormulaC41H32F4N4O3
Molecular Weight704.72 g/mol
Exact Mass704.24
IUPAC Name6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile
SMILESCOc1ccc(C(c2ccccc2)N(C2=N[C@](C)(c3cc(C#Cc4ccc(C#N)cn4)ccc3F)C[C@@H](C(F)(F)F)O2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H32F4N4O3/c1-40(35-23-27(11-22-36(35)42)9-14-31-15-10-28(25-46)26-47-31)24-37(41(43,44)45)52-39(48-40)49(32-16-20-34(51-3)21-17-32)38(29-7-5-4-6-8-29)30-12-18-33(50-2)19-13-30/h4-8,10-13,15-23,26,37-38H,24H2,1-3H3/t37-,38?,40-/m0/s1
InChIKeyDLRRQACJUZUQJI-CPHSTLSWSA-N
XLogP8.73
TPSA79.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.72
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile (CID 90303148) is 6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile is COc1ccc(C(c2ccccc2)N(C2=N[C@](C)(c3cc(C#Cc4ccc(C#N)cn4)ccc3F)C[C@@H](C(F)(F)F)O2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile?
The InChIKey is DLRRQACJUZUQJI-CPHSTLSWSA-N. The full InChI is InChI=1S/C41H32F4N4O3/c1-40(35-23-27(11-22-36(35)42)9-14-31-15-10-28(25-46)26-47-31)24-37(41(43,44)45)52-39(48-40)49(32-16-20-34(51-3)21-17-32)38(29-7-5-4-6-8-29)30-12-18-33(50-2)19-13-30/h4-8,10-13,15-23,26,37-38H,24H2,1-3H3/t37-,38?,40-/m0/s1.
What are the key properties of 6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile?
6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile has a molecular weight of 704.72 g/mol, XLogP of 8.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 90303148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).