(4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone

C36H35F2N9O4 — CID 158731136

IUPAC(4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESCc1cc(F)ccc1C(=O)N1CCCC(c2noc(-c3ccc[nH]3)n2)C1.O=C(c1ccc(F)nc1)N1CCCC(c2noc(-c3ccc[nH]3)n2)C1
InChIInChI=1S/C19H19FN4O2.C17H16FN5O2/c1-12-10-14(20)6-7-15(12)19(25)24-9-3-4-13(11-24)17-22-18(26-23-17)16-5-2-8-21-16;18-14-6-5-11(9-20-14)17(24)23-8-2-3-12(10-23)15-21-16(25-22-15)13-4-1-7-19-13/h2,5-8,10,13,21H,3-4,9,11H2,1H3;1,4-7,9,12,19H,2-3,8,10H2
InChIKeyILCPGYMBFHZDSO-UHFFFAOYSA-N
MW695.73 g/mol
LogP6.15
Rot. Bonds6

About (4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone

(4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (PubChem CID 158731136) has the molecular formula C36H35F2N9O4 and a molecular weight of 695.73 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
PubChem CID158731136
Molecular FormulaC36H35F2N9O4
Molecular Weight695.73 g/mol
Exact Mass695.28
IUPAC Name(4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESCc1cc(F)ccc1C(=O)N1CCCC(c2noc(-c3ccc[nH]3)n2)C1.O=C(c1ccc(F)nc1)N1CCCC(c2noc(-c3ccc[nH]3)n2)C1
InChIInChI=1S/C19H19FN4O2.C17H16FN5O2/c1-12-10-14(20)6-7-15(12)19(25)24-9-3-4-13(11-24)17-22-18(26-23-17)16-5-2-8-21-16;18-14-6-5-11(9-20-14)17(24)23-8-2-3-12(10-23)15-21-16(25-22-15)13-4-1-7-19-13/h2,5-8,10,13,21H,3-4,9,11H2,1H3;1,4-7,9,12,19H,2-3,8,10H2
InChIKeyILCPGYMBFHZDSO-UHFFFAOYSA-N
XLogP6.15
TPSA162.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.73
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(6-fluoro-3-pyridinyl)-[(3S)-3-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 135428841
[3-[5-(2-ethenylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 143331226
(3,4-difluorophenyl)-[3-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 68967446
(4-fluoro-2-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 115745859
(2-chloro-5-fluorophenyl)-[(3S)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 95094792
[3-[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl]-phenylmethanone
CID 59140444
(4-fluoro-2-methylphenyl)-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 129479438
(4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 141288566
(3,4-dimethoxyphenyl)-[(3R)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 95094815
[3-[5-(1H-indol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 135428867
(4-fluorophenyl)-[3-[5-[(1S)-1-phenylethyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 68522779
(3,4-difluorophenyl)-[3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 68526656

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (CID 158731136) is (4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is Cc1cc(F)ccc1C(=O)N1CCCC(c2noc(-c3ccc[nH]3)n2)C1.O=C(c1ccc(F)nc1)N1CCCC(c2noc(-c3ccc[nH]3)n2)C1.
What is the InChIKey of (4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is ILCPGYMBFHZDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2.C17H16FN5O2/c1-12-10-14(20)6-7-15(12)19(25)24-9-3-4-13(11-24)17-22-18(26-23-17)16-5-2-8-21-16;18-14-6-5-11(9-20-14)17(24)23-8-2-3-12(10-23)15-21-16(25-22-15)13-4-1-7-19-13/h2,5-8,10,13,21H,3-4,9,11H2,1H3;1,4-7,9,12,19H,2-3,8,10H2.
What are the key properties of (4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
(4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 695.73 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone;(6-fluoro-3-pyridinyl)-[3-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 158731136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).