4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile

C29H29FN4O2 — CID 68815212

IUPAC4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile
SMILESCCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C#N)cc2)c2ncc(-c3ccccc3)n2C)c1
InChIInChI=1S/C29H29FN4O2/c1-5-35-23-15-24(27(30)26(16-23)36-19(2)3)28(33-22-13-11-20(17-31)12-14-22)29-32-18-25(34(29)4)21-9-7-6-8-10-21/h6-16,18-19,28,33H,5H2,1-4H3
InChIKeyXPXNFPYRVMPOSJ-UHFFFAOYSA-N
MW484.58 g/mol
LogP6.49
Rot. Bonds9

About 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile

4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile (PubChem CID 68815212) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile
PubChem CID68815212
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Name4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile
SMILESCCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C#N)cc2)c2ncc(-c3ccccc3)n2C)c1
InChIInChI=1S/C29H29FN4O2/c1-5-35-23-15-24(27(30)26(16-23)36-19(2)3)28(33-22-13-11-20(17-31)12-14-22)29-32-18-25(34(29)4)21-9-7-6-8-10-21/h6-16,18-19,28,33H,5H2,1-4H3
InChIKeyXPXNFPYRVMPOSJ-UHFFFAOYSA-N
XLogP6.49
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile?
The IUPAC name of 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile (CID 68815212) is 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile?
The canonical SMILES for 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile is CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C#N)cc2)c2ncc(-c3ccccc3)n2C)c1.
What is the InChIKey of 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile?
The InChIKey is XPXNFPYRVMPOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-5-35-23-15-24(27(30)26(16-23)36-19(2)3)28(33-22-13-11-20(17-31)12-14-22)29-32-18-25(34(29)4)21-9-7-6-8-10-21/h6-16,18-19,28,33H,5H2,1-4H3.
What are the key properties of 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile?
4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile has a molecular weight of 484.58 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-5-phenylimidazol-2-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 68815212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).