4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide

C35H44FN5O4 — CID 166519341

IUPAC4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide
SMILESCCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N4CCN(C)CC4)cc3)c2)CC1
InChIInChI=1S/C35H44FN5O4/c1-4-26(5-2)25-39-16-20-41(21-17-39)35(43)37-29-22-32(24-33(23-29)45-31-12-8-28(36)9-13-31)44-30-10-6-27(7-11-30)34(42)40-18-14-38(3)15-19-40/h6-13,22-24,26H,4-5,14-21,25H2,1-3H3,(H,37,43)
InChIKeyBWNJPAGNUZNVNX-UHFFFAOYSA-N
MW617.77 g/mol
LogP6.38
Rot. Bonds10

About 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide

4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide (PubChem CID 166519341) has the molecular formula C35H44FN5O4 and a molecular weight of 617.77 g/mol. Its IUPAC name is 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide
PubChem CID166519341
Molecular FormulaC35H44FN5O4
Molecular Weight617.77 g/mol
Exact Mass617.34
IUPAC Name4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide
SMILESCCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N4CCN(C)CC4)cc3)c2)CC1
InChIInChI=1S/C35H44FN5O4/c1-4-26(5-2)25-39-16-20-41(21-17-39)35(43)37-29-22-32(24-33(23-29)45-31-12-8-28(36)9-13-31)44-30-10-6-27(7-11-30)34(42)40-18-14-38(3)15-19-40/h6-13,22-24,26H,4-5,14-21,25H2,1-3H3,(H,37,43)
InChIKeyBWNJPAGNUZNVNX-UHFFFAOYSA-N
XLogP6.38
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide (CID 166519341) is 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide is CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N4CCN(C)CC4)cc3)c2)CC1.
What is the InChIKey of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide?
The InChIKey is BWNJPAGNUZNVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN5O4/c1-4-26(5-2)25-39-16-20-41(21-17-39)35(43)37-29-22-32(24-33(23-29)45-31-12-8-28(36)9-13-31)44-30-10-6-27(7-11-30)34(42)40-18-14-38(3)15-19-40/h6-13,22-24,26H,4-5,14-21,25H2,1-3H3,(H,37,43).
What are the key properties of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide?
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide has a molecular weight of 617.77 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 166519341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).