5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole

C24H39F2N5O — CID 175817067

IUPAC5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESCC(C)N1CCN([C@H]2CCCC(F)(F)[C@@H]2N2CCC(C)(c3noc(C4CC4)n3)CC2)CC1
InChIInChI=1S/C24H39F2N5O/c1-17(2)29-13-15-30(16-14-29)19-5-4-8-24(25,26)20(19)31-11-9-23(3,10-12-31)22-27-21(32-28-22)18-6-7-18/h17-20H,4-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyLHLLXOVWXJZQMP-VQTJNVASSA-N
MW451.61 g/mol
LogP3.88
Rot. Bonds5

About 5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole

5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 175817067) has the molecular formula C24H39F2N5O and a molecular weight of 451.61 g/mol. Its IUPAC name is 5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole
PubChem CID175817067
Molecular FormulaC24H39F2N5O
Molecular Weight451.61 g/mol
Exact Mass451.31
IUPAC Name5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole
SMILESCC(C)N1CCN([C@H]2CCCC(F)(F)[C@@H]2N2CCC(C)(c3noc(C4CC4)n3)CC2)CC1
InChIInChI=1S/C24H39F2N5O/c1-17(2)29-13-15-30(16-14-29)19-5-4-8-24(25,26)20(19)31-11-9-23(3,10-12-31)22-27-21(32-28-22)18-6-7-18/h17-20H,4-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyLHLLXOVWXJZQMP-VQTJNVASSA-N
XLogP3.88
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole (CID 175817067) is 5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole is CC(C)N1CCN([C@H]2CCCC(F)(F)[C@@H]2N2CCC(C)(c3noc(C4CC4)n3)CC2)CC1.
What is the InChIKey of 5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is LHLLXOVWXJZQMP-VQTJNVASSA-N. The full InChI is InChI=1S/C24H39F2N5O/c1-17(2)29-13-15-30(16-14-29)19-5-4-8-24(25,26)20(19)31-11-9-23(3,10-12-31)22-27-21(32-28-22)18-6-7-18/h17-20H,4-16H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of 5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 451.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[1-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-4-methylpiperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 175817067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).