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

C27H30ClFN4O2 — CID 141241423

IUPAC[3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCc1ccc(C2CC(c3cc(-c4ccc(F)c(Cl)c4)n[nH]3)CN(C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C27H30ClFN4O2/c1-2-18-3-5-19(6-4-18)21-13-22(17-33(16-21)27(34)32-9-11-35-12-10-32)26-15-25(30-31-26)20-7-8-24(29)23(28)14-20/h3-8,14-15,21-22H,2,9-13,16-17H2,1H3,(H,30,31)
InChIKeyGRFYAXAFPBMBAU-UHFFFAOYSA-N
MW497.01 g/mol
LogP5.46
Rot. Bonds4

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

[3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 141241423) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is [3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID141241423
Molecular FormulaC27H30ClFN4O2
Molecular Weight497.01 g/mol
Exact Mass496.20
IUPAC Name[3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCc1ccc(C2CC(c3cc(-c4ccc(F)c(Cl)c4)n[nH]3)CN(C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C27H30ClFN4O2/c1-2-18-3-5-19(6-4-18)21-13-22(17-33(16-21)27(34)32-9-11-35-12-10-32)26-15-25(30-31-26)20-7-8-24(29)23(28)14-20/h3-8,14-15,21-22H,2,9-13,16-17H2,1H3,(H,30,31)
InChIKeyGRFYAXAFPBMBAU-UHFFFAOYSA-N
XLogP5.46
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.01
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone (CID 141241423) is [3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone is CCc1ccc(C2CC(c3cc(-c4ccc(F)c(Cl)c4)n[nH]3)CN(C(=O)N3CCOCC3)C2)cc1.
What is the InChIKey of [3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is GRFYAXAFPBMBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c1-2-18-3-5-19(6-4-18)21-13-22(17-33(16-21)27(34)32-9-11-35-12-10-32)26-15-25(30-31-26)20-7-8-24(29)23(28)14-20/h3-8,14-15,21-22H,2,9-13,16-17H2,1H3,(H,30,31).
What are the key properties of [3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 497.01 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 141241423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).