[3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone

C26H29F5N4O3 — CID 4228983

IUPAC[3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(Oc3c(F)c(F)c(F)c(F)c3F)cc(C(=O)N3CCN(CC)CC3)c2)CC1
InChIInChI=1S/C26H29F5N4O3/c1-3-32-5-9-34(10-6-32)25(36)16-13-17(26(37)35-11-7-33(4-2)8-12-35)15-18(14-16)38-24-22(30)20(28)19(27)21(29)23(24)31/h13-15H,3-12H2,1-2H3
InChIKeyZIHQMVXHJRVGQI-UHFFFAOYSA-N
MW540.53 g/mol
LogP3.73
Rot. Bonds6

About [3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone

[3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 4228983) has the molecular formula C26H29F5N4O3 and a molecular weight of 540.53 g/mol. Its IUPAC name is [3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID4228983
Molecular FormulaC26H29F5N4O3
Molecular Weight540.53 g/mol
Exact Mass540.22
IUPAC Name[3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(Oc3c(F)c(F)c(F)c(F)c3F)cc(C(=O)N3CCN(CC)CC3)c2)CC1
InChIInChI=1S/C26H29F5N4O3/c1-3-32-5-9-34(10-6-32)25(36)16-13-17(26(37)35-11-7-33(4-2)8-12-35)15-18(14-16)38-24-22(30)20(28)19(27)21(29)23(24)31/h13-15H,3-12H2,1-2H3
InChIKeyZIHQMVXHJRVGQI-UHFFFAOYSA-N
XLogP3.73
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone (CID 4228983) is [3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(Oc3c(F)c(F)c(F)c(F)c3F)cc(C(=O)N3CCN(CC)CC3)c2)CC1.
What is the InChIKey of [3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is ZIHQMVXHJRVGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N4O3/c1-3-32-5-9-34(10-6-32)25(36)16-13-17(26(37)35-11-7-33(4-2)8-12-35)15-18(14-16)38-24-22(30)20(28)19(27)21(29)23(24)31/h13-15H,3-12H2,1-2H3.
What are the key properties of [3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone?
[3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 540.53 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 4228983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).