[4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone

C26H26FN5O2 — CID 92820546

IUPAC[4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1nnc(-c2nn(-c3ccc(C(=O)N4CCC[C@H](C)C4)cc3)c(-c3ccc(F)cc3)c2C)o1
InChIInChI=1S/C26H26FN5O2/c1-16-5-4-14-31(15-16)26(33)20-8-12-22(13-9-20)32-24(19-6-10-21(27)11-7-19)17(2)23(30-32)25-29-28-18(3)34-25/h6-13,16H,4-5,14-15H2,1-3H3/t16-/m0/s1
InChIKeyDWLWVTDQKRQGAZ-INIZCTEOSA-N
MW459.53 g/mol
LogP5.22
Rot. Bonds4

About [4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone

[4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 92820546) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID92820546
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name[4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1nnc(-c2nn(-c3ccc(C(=O)N4CCC[C@H](C)C4)cc3)c(-c3ccc(F)cc3)c2C)o1
InChIInChI=1S/C26H26FN5O2/c1-16-5-4-14-31(15-16)26(33)20-8-12-22(13-9-20)32-24(19-6-10-21(27)11-7-19)17(2)23(30-32)25-29-28-18(3)34-25/h6-13,16H,4-5,14-15H2,1-3H3/t16-/m0/s1
InChIKeyDWLWVTDQKRQGAZ-INIZCTEOSA-N
XLogP5.22
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone (CID 92820546) is [4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone is Cc1nnc(-c2nn(-c3ccc(C(=O)N4CCC[C@H](C)C4)cc3)c(-c3ccc(F)cc3)c2C)o1.
What is the InChIKey of [4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is DWLWVTDQKRQGAZ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-16-5-4-14-31(15-16)26(33)20-8-12-22(13-9-20)32-24(19-6-10-21(27)11-7-19)17(2)23(30-32)25-29-28-18(3)34-25/h6-13,16H,4-5,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of [4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
[4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 459.53 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 92820546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).