4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile

C27H24F3N3O4 — CID 46103416

IUPAC4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCN(Cc3cc(=O)c(OCc4ccc(C(F)(F)F)cc4)co3)CC2)cc1
InChIInChI=1S/C27H24F3N3O4/c28-27(29,30)22-8-4-20(5-9-22)17-37-25-18-36-23(14-24(25)34)16-32-10-1-11-33(13-12-32)26(35)21-6-2-19(15-31)3-7-21/h2-9,14,18H,1,10-13,16-17H2
InChIKeyMRHQSOXTRFZLRP-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.46
Rot. Bonds6

About 4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile

4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile (PubChem CID 46103416) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is 4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile
PubChem CID46103416
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCN(Cc3cc(=O)c(OCc4ccc(C(F)(F)F)cc4)co3)CC2)cc1
InChIInChI=1S/C27H24F3N3O4/c28-27(29,30)22-8-4-20(5-9-22)17-37-25-18-36-23(14-24(25)34)16-32-10-1-11-33(13-12-32)26(35)21-6-2-19(15-31)3-7-21/h2-9,14,18H,1,10-13,16-17H2
InChIKeyMRHQSOXTRFZLRP-UHFFFAOYSA-N
XLogP4.46
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile (CID 46103416) is 4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCCN(Cc3cc(=O)c(OCc4ccc(C(F)(F)F)cc4)co3)CC2)cc1.
What is the InChIKey of 4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile?
The InChIKey is MRHQSOXTRFZLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c28-27(29,30)22-8-4-20(5-9-22)17-37-25-18-36-23(14-24(25)34)16-32-10-1-11-33(13-12-32)26(35)21-6-2-19(15-31)3-7-21/h2-9,14,18H,1,10-13,16-17H2.
What are the key properties of 4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile?
4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile has a molecular weight of 511.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile is sourced from PubChem (CID 46103416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).