N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide

C31H34FN5O5 — CID 23763411

IUPACN-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(C(=O)N4CCNCC4)cc3NC(=O)c3cccc(F)c3)CC2)cc1OC
InChIInChI=1S/C31H34FN5O5/c1-41-27-9-7-23(20-28(27)42-2)31(40)37-16-14-35(15-17-37)26-8-6-22(30(39)36-12-10-33-11-13-36)19-25(26)34-29(38)21-4-3-5-24(32)18-21/h3-9,18-20,33H,10-17H2,1-2H3,(H,34,38)
InChIKeyDXPMBSPLIBGYBW-UHFFFAOYSA-N
MW575.64 g/mol
LogP3.10
Rot. Bonds7

About N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide

N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide (PubChem CID 23763411) has the molecular formula C31H34FN5O5 and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide
PubChem CID23763411
Molecular FormulaC31H34FN5O5
Molecular Weight575.64 g/mol
Exact Mass575.25
IUPAC NameN-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(C(=O)N4CCNCC4)cc3NC(=O)c3cccc(F)c3)CC2)cc1OC
InChIInChI=1S/C31H34FN5O5/c1-41-27-9-7-23(20-28(27)42-2)31(40)37-16-14-35(15-17-37)26-8-6-22(30(39)36-12-10-33-11-13-36)19-25(26)34-29(38)21-4-3-5-24(32)18-21/h3-9,18-20,33H,10-17H2,1-2H3,(H,34,38)
InChIKeyDXPMBSPLIBGYBW-UHFFFAOYSA-N
XLogP3.10
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23939947
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23934497
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 23961676
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23903176
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
CID 23827453
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23826531
4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23967350

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide (CID 23763411) is N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide is COc1ccc(C(=O)N2CCN(c3ccc(C(=O)N4CCNCC4)cc3NC(=O)c3cccc(F)c3)CC2)cc1OC.
What is the InChIKey of N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide?
The InChIKey is DXPMBSPLIBGYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O5/c1-41-27-9-7-23(20-28(27)42-2)31(40)37-16-14-35(15-17-37)26-8-6-22(30(39)36-12-10-33-11-13-36)19-25(26)34-29(38)21-4-3-5-24(32)18-21/h3-9,18-20,33H,10-17H2,1-2H3,(H,34,38).
What are the key properties of N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide?
N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide has a molecular weight of 575.64 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide is sourced from PubChem (CID 23763411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).