3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide

C23H23F2N3O3 — CID 67576958

IUPAC3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide
SMILESCc1nccn1-c1cc(F)c(COC2C(C(N)=O)CCOC2c2ccccc2)cc1F
InChIInChI=1S/C23H23F2N3O3/c1-14-27-8-9-28(14)20-12-18(24)16(11-19(20)25)13-31-22-17(23(26)29)7-10-30-21(22)15-5-3-2-4-6-15/h2-6,8-9,11-12,17,21-22H,7,10,13H2,1H3,(H2,26,29)
InChIKeyPQMJUZSHZKBQEJ-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.61
Rot. Bonds6

About 3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide

3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide (PubChem CID 67576958) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide
PubChem CID67576958
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide
SMILESCc1nccn1-c1cc(F)c(COC2C(C(N)=O)CCOC2c2ccccc2)cc1F
InChIInChI=1S/C23H23F2N3O3/c1-14-27-8-9-28(14)20-12-18(24)16(11-19(20)25)13-31-22-17(23(26)29)7-10-30-21(22)15-5-3-2-4-6-15/h2-6,8-9,11-12,17,21-22H,7,10,13H2,1H3,(H2,26,29)
InChIKeyPQMJUZSHZKBQEJ-UHFFFAOYSA-N
XLogP3.61
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide?
The IUPAC name of 3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide (CID 67576958) is 3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide.
What is the SMILES notation for 3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide?
The canonical SMILES for 3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide is Cc1nccn1-c1cc(F)c(COC2C(C(N)=O)CCOC2c2ccccc2)cc1F.
What is the InChIKey of 3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide?
The InChIKey is PQMJUZSHZKBQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-14-27-8-9-28(14)20-12-18(24)16(11-19(20)25)13-31-22-17(23(26)29)7-10-30-21(22)15-5-3-2-4-6-15/h2-6,8-9,11-12,17,21-22H,7,10,13H2,1H3,(H2,26,29).
What are the key properties of 3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide?
3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide has a molecular weight of 427.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-difluoro-4-(2-methylimidazol-1-yl)phenyl]methoxy]-2-phenyloxane-4-carboxamide is sourced from PubChem (CID 67576958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).