(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone

C28H34ClF3N8O2 — CID 58768027

IUPAC(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)C[C@H]3C)c(C(F)(F)F)n2)o1
InChIInChI=1S/C28H34ClF3N8O2/c1-4-20-16-39(24-23(28(30,31)32)35-22(14-34-24)25-36-37-27(42-25)33-5-2)17(3)15-40(20)21-10-12-38(13-11-21)26(41)18-6-8-19(29)9-7-18/h6-9,14,17,20-21H,4-5,10-13,15-16H2,1-3H3,(H,33,37)/t17-,20+/m1/s1
InChIKeyJVDPAJJJSDTVEH-XLIONFOSSA-N
MW607.08 g/mol
LogP5.22
Rot. Bonds7

About (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone

(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 58768027) has the molecular formula C28H34ClF3N8O2 and a molecular weight of 607.08 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
PubChem CID58768027
Molecular FormulaC28H34ClF3N8O2
Molecular Weight607.08 g/mol
Exact Mass606.24
IUPAC Name(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)C[C@H]3C)c(C(F)(F)F)n2)o1
InChIInChI=1S/C28H34ClF3N8O2/c1-4-20-16-39(24-23(28(30,31)32)35-22(14-34-24)25-36-37-27(42-25)33-5-2)17(3)15-40(20)21-10-12-38(13-11-21)26(41)18-6-8-19(29)9-7-18/h6-9,14,17,20-21H,4-5,10-13,15-16H2,1-3H3,(H,33,37)/t17-,20+/m1/s1
InChIKeyJVDPAJJJSDTVEH-XLIONFOSSA-N
XLogP5.22
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.08
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone (CID 58768027) is (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)C[C@H]3C)c(C(F)(F)F)n2)o1.
What is the InChIKey of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is JVDPAJJJSDTVEH-XLIONFOSSA-N. The full InChI is InChI=1S/C28H34ClF3N8O2/c1-4-20-16-39(24-23(28(30,31)32)35-22(14-34-24)25-36-37-27(42-25)33-5-2)17(3)15-40(20)21-10-12-38(13-11-21)26(41)18-6-8-19(29)9-7-18/h6-9,14,17,20-21H,4-5,10-13,15-16H2,1-3H3,(H,33,37)/t17-,20+/m1/s1.
What are the key properties of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 607.08 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 58768027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).