(4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile

C21H14F3N3O3 — CID 27013835

IUPAC(4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)OC(C(F)(F)F)=C2c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H14F3N3O3/c1-28-12-8-6-11(7-9-12)16-13(10-25)19(26)30-18(21(22,23)24)17(16)20-27-14-4-2-3-5-15(14)29-20/h2-9,16H,26H2,1H3/t16-/m1/s1
InChIKeyPEFROHCFBZYXEV-MRXNPFEDSA-N
MW413.36 g/mol
LogP4.62
Rot. Bonds3

About (4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile

(4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile (PubChem CID 27013835) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is (4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile
PubChem CID27013835
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name(4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)OC(C(F)(F)F)=C2c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H14F3N3O3/c1-28-12-8-6-11(7-9-12)16-13(10-25)19(26)30-18(21(22,23)24)17(16)20-27-14-4-2-3-5-15(14)29-20/h2-9,16H,26H2,1H3/t16-/m1/s1
InChIKeyPEFROHCFBZYXEV-MRXNPFEDSA-N
XLogP4.62
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile?
The IUPAC name of (4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile (CID 27013835) is (4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)OC(C(F)(F)F)=C2c2nc3ccccc3o2)cc1.
What is the InChIKey of (4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile?
The InChIKey is PEFROHCFBZYXEV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c1-28-12-8-6-11(7-9-12)16-13(10-25)19(26)30-18(21(22,23)24)17(16)20-27-14-4-2-3-5-15(14)29-20/h2-9,16H,26H2,1H3/t16-/m1/s1.
What are the key properties of (4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile?
(4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile has a molecular weight of 413.36 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-5-(1,3-benzoxazol-2-yl)-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4H-pyran-3-carbonitrile is sourced from PubChem (CID 27013835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).