(2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol

C28H39ClN8O2 — CID 58768013

IUPAC(2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol
SMILESCCNc1nnc(-c2cnc(N3CCN(C4CCN([C@@H](CO)c5ccc(Cl)cc5)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIInChI=1S/C28H39ClN8O2/c1-4-22-17-36(26-19(3)32-24(16-31-26)27-33-34-28(39-27)30-5-2)14-15-37(22)23-10-12-35(13-11-23)25(18-38)20-6-8-21(29)9-7-20/h6-9,16,22-23,25,38H,4-5,10-15,17-18H2,1-3H3,(H,30,34)/t22-,25-/m0/s1
InChIKeyGFJZLGVWHGWRHH-DHLKQENFSA-N
MW555.13 g/mol
LogP4.02
Rot. Bonds9

About (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol

(2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol (PubChem CID 58768013) has the molecular formula C28H39ClN8O2 and a molecular weight of 555.13 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol
PubChem CID58768013
Molecular FormulaC28H39ClN8O2
Molecular Weight555.13 g/mol
Exact Mass554.29
IUPAC Name(2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol
SMILESCCNc1nnc(-c2cnc(N3CCN(C4CCN([C@@H](CO)c5ccc(Cl)cc5)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIInChI=1S/C28H39ClN8O2/c1-4-22-17-36(26-19(3)32-24(16-31-26)27-33-34-28(39-27)30-5-2)14-15-37(22)23-10-12-35(13-11-23)25(18-38)20-6-8-21(29)9-7-20/h6-9,16,22-23,25,38H,4-5,10-15,17-18H2,1-3H3,(H,30,34)/t22-,25-/m0/s1
InChIKeyGFJZLGVWHGWRHH-DHLKQENFSA-N
XLogP4.02
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.13
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol?
The IUPAC name of (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol (CID 58768013) is (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol is CCNc1nnc(-c2cnc(N3CCN(C4CCN([C@@H](CO)c5ccc(Cl)cc5)CC4)[C@@H](CC)C3)c(C)n2)o1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol?
The InChIKey is GFJZLGVWHGWRHH-DHLKQENFSA-N. The full InChI is InChI=1S/C28H39ClN8O2/c1-4-22-17-36(26-19(3)32-24(16-31-26)27-33-34-28(39-27)30-5-2)14-15-37(22)23-10-12-35(13-11-23)25(18-38)20-6-8-21(29)9-7-20/h6-9,16,22-23,25,38H,4-5,10-15,17-18H2,1-3H3,(H,30,34)/t22-,25-/m0/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol?
(2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol has a molecular weight of 555.13 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 58768013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).