2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile

C19H14F6N4O3 — CID 169107387

IUPAC2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc2c(c1)OCCN2C(=O)CNc1nc(C(F)(F)F)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H14F6N4O3/c1-31-10-2-3-13-14(6-10)32-5-4-29(13)16(30)9-27-17-11(8-26)12(18(20,21)22)7-15(28-17)19(23,24)25/h2-3,6-7H,4-5,9H2,1H3,(H,27,28)
InChIKeyCUYUSQKQICITFL-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.84
Rot. Bonds4

About 2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile

2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 169107387) has the molecular formula C19H14F6N4O3 and a molecular weight of 460.33 g/mol. Its IUPAC name is 2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID169107387
Molecular FormulaC19H14F6N4O3
Molecular Weight460.33 g/mol
Exact Mass460.10
IUPAC Name2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc2c(c1)OCCN2C(=O)CNc1nc(C(F)(F)F)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H14F6N4O3/c1-31-10-2-3-13-14(6-10)32-5-4-29(13)16(30)9-27-17-11(8-26)12(18(20,21)22)7-15(28-17)19(23,24)25/h2-3,6-7H,4-5,9H2,1H3,(H,27,28)
InChIKeyCUYUSQKQICITFL-UHFFFAOYSA-N
XLogP3.84
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile (CID 169107387) is 2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc2c(c1)OCCN2C(=O)CNc1nc(C(F)(F)F)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CUYUSQKQICITFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N4O3/c1-31-10-2-3-13-14(6-10)32-5-4-29(13)16(30)9-27-17-11(8-26)12(18(20,21)22)7-15(28-17)19(23,24)25/h2-3,6-7H,4-5,9H2,1H3,(H,27,28).
What are the key properties of 2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile?
2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 460.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]amino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 169107387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).