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

C24H25F5N4O3 — CID 4258682

IUPAC[3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(Oc3c(F)c(F)c(F)c(F)c3F)cc(C(=O)N3CCN(C)CC3)c2)CC1
InChIInChI=1S/C24H25F5N4O3/c1-30-3-7-32(8-4-30)23(34)14-11-15(24(35)33-9-5-31(2)6-10-33)13-16(12-14)36-22-20(28)18(26)17(25)19(27)21(22)29/h11-13H,3-10H2,1-2H3
InChIKeyRTPFYBFBEIBBSN-UHFFFAOYSA-N
MW512.48 g/mol
LogP2.95
Rot. Bonds4

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

[3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 4258682) has the molecular formula C24H25F5N4O3 and a molecular weight of 512.48 g/mol. Its IUPAC name is [3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID4258682
Molecular FormulaC24H25F5N4O3
Molecular Weight512.48 g/mol
Exact Mass512.18
IUPAC Name[3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(Oc3c(F)c(F)c(F)c(F)c3F)cc(C(=O)N3CCN(C)CC3)c2)CC1
InChIInChI=1S/C24H25F5N4O3/c1-30-3-7-32(8-4-30)23(34)14-11-15(24(35)33-9-5-31(2)6-10-33)13-16(12-14)36-22-20(28)18(26)17(25)19(27)21(22)29/h11-13H,3-10H2,1-2H3
InChIKeyRTPFYBFBEIBBSN-UHFFFAOYSA-N
XLogP2.95
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 52.95
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-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 4258682) is [3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(Oc3c(F)c(F)c(F)c(F)c3F)cc(C(=O)N3CCN(C)CC3)c2)CC1.
What is the InChIKey of [3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RTPFYBFBEIBBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N4O3/c1-30-3-7-32(8-4-30)23(34)14-11-15(24(35)33-9-5-31(2)6-10-33)13-16(12-14)36-22-20(28)18(26)17(25)19(27)21(22)29/h11-13H,3-10H2,1-2H3.
What are the key properties of [3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 512.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylpiperazine-1-carbonyl)-5-(2,3,4,5,6-pentafluorophenoxy)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 4258682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).