4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide

C32H28F2N4O5 — CID 166519362

IUPAC4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
SMILESCNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(C(=O)c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C32H28F2N4O5/c1-35-30(39)21-4-10-26(11-5-21)42-28-18-25(19-29(20-28)43-27-12-8-24(34)9-13-27)36-32(41)38-16-14-37(15-17-38)31(40)22-2-6-23(33)7-3-22/h2-13,18-20H,14-17H2,1H3,(H,35,39)(H,36,41)
InChIKeyPDTHDKTURGXKJG-UHFFFAOYSA-N
MW586.60 g/mol
LogP5.90
Rot. Bonds7

About 4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide

4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide (PubChem CID 166519362) has the molecular formula C32H28F2N4O5 and a molecular weight of 586.60 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
PubChem CID166519362
Molecular FormulaC32H28F2N4O5
Molecular Weight586.60 g/mol
Exact Mass586.20
IUPAC Name4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
SMILESCNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(C(=O)c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C32H28F2N4O5/c1-35-30(39)21-4-10-26(11-5-21)42-28-18-25(19-29(20-28)43-27-12-8-24(34)9-13-27)36-32(41)38-16-14-37(15-17-38)31(40)22-2-6-23(33)7-3-22/h2-13,18-20H,14-17H2,1H3,(H,35,39)(H,36,41)
InChIKeyPDTHDKTURGXKJG-UHFFFAOYSA-N
XLogP5.90
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide (CID 166519362) is 4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide is CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(C(=O)c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide?
The InChIKey is PDTHDKTURGXKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O5/c1-35-30(39)21-4-10-26(11-5-21)42-28-18-25(19-29(20-28)43-27-12-8-24(34)9-13-27)36-32(41)38-16-14-37(15-17-38)31(40)22-2-6-23(33)7-3-22/h2-13,18-20H,14-17H2,1H3,(H,35,39)(H,36,41).
What are the key properties of 4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide?
4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide has a molecular weight of 586.60 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 166519362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).