[3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone

C27H30ClFN4O2 — CID 174621556

IUPAC[3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCc1ccc(C2CC(c3cn(-c4ccc(F)c(Cl)c4)cn3)CN(C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C27H30ClFN4O2/c1-2-19-3-5-20(6-4-19)21-13-22(16-32(15-21)27(34)31-9-11-35-12-10-31)26-17-33(18-30-26)23-7-8-25(29)24(28)14-23/h3-8,14,17-18,21-22H,2,9-13,15-16H2,1H3
InChIKeyAUBYJFGRYFDBEG-UHFFFAOYSA-N
MW497.01 g/mol
LogP5.25
Rot. Bonds4

About [3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone

[3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 174621556) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is [3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID174621556
Molecular FormulaC27H30ClFN4O2
Molecular Weight497.01 g/mol
Exact Mass496.20
IUPAC Name[3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCc1ccc(C2CC(c3cn(-c4ccc(F)c(Cl)c4)cn3)CN(C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C27H30ClFN4O2/c1-2-19-3-5-20(6-4-19)21-13-22(16-32(15-21)27(34)31-9-11-35-12-10-31)26-17-33(18-30-26)23-7-8-25(29)24(28)14-23/h3-8,14,17-18,21-22H,2,9-13,15-16H2,1H3
InChIKeyAUBYJFGRYFDBEG-UHFFFAOYSA-N
XLogP5.25
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.01
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone (CID 174621556) is [3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone is CCc1ccc(C2CC(c3cn(-c4ccc(F)c(Cl)c4)cn3)CN(C(=O)N3CCOCC3)C2)cc1.
What is the InChIKey of [3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is AUBYJFGRYFDBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c1-2-19-3-5-20(6-4-19)21-13-22(16-32(15-21)27(34)31-9-11-35-12-10-31)26-17-33(18-30-26)23-7-8-25(29)24(28)14-23/h3-8,14,17-18,21-22H,2,9-13,15-16H2,1H3.
What are the key properties of [3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 497.01 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(3-chloro-4-fluorophenyl)imidazol-4-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 174621556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).