6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile

C28H24F3N5O4 — CID 139557062

IUPAC6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
SMILESCOc1cc(Nc2ccc3ncc(N4CCOCC4)nc3c2C#N)ccc1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H24F3N5O4/c1-37-25-14-19(4-9-24(25)39-17-18-2-5-20(6-3-18)40-28(29,30)31)34-22-7-8-23-27(21(22)15-32)35-26(16-33-23)36-10-12-38-13-11-36/h2-9,14,16,34H,10-13,17H2,1H3
InChIKeyKELCSPOBDHTSDJ-UHFFFAOYSA-N
MW551.53 g/mol
LogP5.57
Rot. Bonds8

About 6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile

6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile (PubChem CID 139557062) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is 6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile.

Molecular Properties

Compound Name6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
PubChem CID139557062
Molecular FormulaC28H24F3N5O4
Molecular Weight551.53 g/mol
Exact Mass551.18
IUPAC Name6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
SMILESCOc1cc(Nc2ccc3ncc(N4CCOCC4)nc3c2C#N)ccc1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H24F3N5O4/c1-37-25-14-19(4-9-24(25)39-17-18-2-5-20(6-3-18)40-28(29,30)31)34-22-7-8-23-27(21(22)15-32)35-26(16-33-23)36-10-12-38-13-11-36/h2-9,14,16,34H,10-13,17H2,1H3
InChIKeyKELCSPOBDHTSDJ-UHFFFAOYSA-N
XLogP5.57
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The IUPAC name of 6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile (CID 139557062) is 6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile.
What is the SMILES notation for 6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The canonical SMILES for 6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile is COc1cc(Nc2ccc3ncc(N4CCOCC4)nc3c2C#N)ccc1OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The InChIKey is KELCSPOBDHTSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c1-37-25-14-19(4-9-24(25)39-17-18-2-5-20(6-3-18)40-28(29,30)31)34-22-7-8-23-27(21(22)15-32)35-26(16-33-23)36-10-12-38-13-11-36/h2-9,14,16,34H,10-13,17H2,1H3.
What are the key properties of 6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile has a molecular weight of 551.53 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile is sourced from PubChem (CID 139557062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).