methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate

C31H41F2N7O3 — CID 159240705

IUPACmethyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate
SMILESCCCc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(C(=O)OC)c5ccc(F)c(F)c5)CC4)C[C@H]3C)c(C)n2)o1
InChIInChI=1S/C31H41F2N7O3/c1-6-8-27-36-37-30(43-27)26-16-34-29(20(4)35-26)39-18-22(7-2)40(17-19(39)3)23-11-13-38(14-12-23)28(31(41)42-5)21-9-10-24(32)25(33)15-21/h9-10,15-16,19,22-23,28H,6-8,11-14,17-18H2,1-5H3/t19-,22+,28?/m1/s1
InChIKeyKUBBLQWEXNWJOP-DMECFNKFSA-N
MW597.71 g/mol
LogP4.73
Rot. Bonds9

About methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate

methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate (PubChem CID 159240705) has the molecular formula C31H41F2N7O3 and a molecular weight of 597.71 g/mol. Its IUPAC name is methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate
PubChem CID159240705
Molecular FormulaC31H41F2N7O3
Molecular Weight597.71 g/mol
Exact Mass597.32
IUPAC Namemethyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate
SMILESCCCc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(C(=O)OC)c5ccc(F)c(F)c5)CC4)C[C@H]3C)c(C)n2)o1
InChIInChI=1S/C31H41F2N7O3/c1-6-8-27-36-37-30(43-27)26-16-34-29(20(4)35-26)39-18-22(7-2)40(17-19(39)3)23-11-13-38(14-12-23)28(31(41)42-5)21-9-10-24(32)25(33)15-21/h9-10,15-16,19,22-23,28H,6-8,11-14,17-18H2,1-5H3/t19-,22+,28?/m1/s1
InChIKeyKUBBLQWEXNWJOP-DMECFNKFSA-N
XLogP4.73
TPSA100.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate (CID 159240705) is methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate is CCCc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(C(=O)OC)c5ccc(F)c(F)c5)CC4)C[C@H]3C)c(C)n2)o1.
What is the InChIKey of methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate?
The InChIKey is KUBBLQWEXNWJOP-DMECFNKFSA-N. The full InChI is InChI=1S/C31H41F2N7O3/c1-6-8-27-36-37-30(43-27)26-16-34-29(20(4)35-26)39-18-22(7-2)40(17-19(39)3)23-11-13-38(14-12-23)28(31(41)42-5)21-9-10-24(32)25(33)15-21/h9-10,15-16,19,22-23,28H,6-8,11-14,17-18H2,1-5H3/t19-,22+,28?/m1/s1.
What are the key properties of methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate?
methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate has a molecular weight of 597.71 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 159240705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).