4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile

C22H16F3N5O2 — CID 155521256

IUPAC4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
SMILESCOc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@@H]4c3ccccc3C(F)(F)F)cc12
InChIInChI=1S/C22H16F3N5O2/c1-31-18-12(11-26)6-7-16-14(18)10-17(27-16)20-28-21-19(32-9-8-30(21)29-20)13-4-2-3-5-15(13)22(23,24)25/h2-7,10,19,27H,8-9H2,1H3/t19-/m1/s1
InChIKeyNFZWXCQYERVPEI-LJQANCHMSA-N
MW439.40 g/mol
LogP4.45
Rot. Bonds3

About 4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile

4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile (PubChem CID 155521256) has the molecular formula C22H16F3N5O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
PubChem CID155521256
Molecular FormulaC22H16F3N5O2
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Name4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
SMILESCOc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@@H]4c3ccccc3C(F)(F)F)cc12
InChIInChI=1S/C22H16F3N5O2/c1-31-18-12(11-26)6-7-16-14(18)10-17(27-16)20-28-21-19(32-9-8-30(21)29-20)13-4-2-3-5-15(13)22(23,24)25/h2-7,10,19,27H,8-9H2,1H3/t19-/m1/s1
InChIKeyNFZWXCQYERVPEI-LJQANCHMSA-N
XLogP4.45
TPSA88.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile (CID 155521256) is 4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile is COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@@H]4c3ccccc3C(F)(F)F)cc12.
What is the InChIKey of 4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile?
The InChIKey is NFZWXCQYERVPEI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H16F3N5O2/c1-31-18-12(11-26)6-7-16-14(18)10-17(27-16)20-28-21-19(32-9-8-30(21)29-20)13-4-2-3-5-15(13)22(23,24)25/h2-7,10,19,27H,8-9H2,1H3/t19-/m1/s1.
What are the key properties of 4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile?
4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile has a molecular weight of 439.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 155521256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).