N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide

C22H15ClF5N3O3 — CID 2162197

IUPACN-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H15ClF5N3O3/c23-12-10-11(29-21(32)15-16(24)18(26)20(28)19(27)17(15)25)3-4-13(12)30-5-7-31(8-6-30)22(33)14-2-1-9-34-14/h1-4,9-10H,5-8H2,(H,29,32)
InChIKeyGKPVOQLJHWLOIE-UHFFFAOYSA-N
MW499.82 g/mol
LogP4.84
Rot. Bonds4

About N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide

N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 2162197) has the molecular formula C22H15ClF5N3O3 and a molecular weight of 499.82 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID2162197
Molecular FormulaC22H15ClF5N3O3
Molecular Weight499.82 g/mol
Exact Mass499.07
IUPAC NameN-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H15ClF5N3O3/c23-12-10-11(29-21(32)15-16(24)18(26)20(28)19(27)17(15)25)3-4-13(12)30-5-7-31(8-6-30)22(33)14-2-1-9-34-14/h1-4,9-10H,5-8H2,(H,29,32)
InChIKeyGKPVOQLJHWLOIE-UHFFFAOYSA-N
XLogP4.84
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.82
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ML348
CID 3238952
5-(3-chlorophenyl)-N-(4-(morpholinomethyl)phenyl)furan-2-carboxamide
CID 2011756
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)benzofuran-2-carboxamide
CID 9980998
N-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)-3-fluorobutyl)-benzofuran-2-carboxamide
CID 53248209
N-{2-[4-(phenylcarbonyl)piperazin-1-yl]phenyl}furan-2-carboxamide
CID 1087124
N-(4-amino-2-chlorophenyl)furan-2-carboxamide
CID 721121
Piperazine amide, 4j
CID 44236949
Piperazine amide, 4k
CID 44236950
N-(2-chlorophenyl)-N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide
CID 13653803
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 71456235
N-[4-chloro-2-(1-piperidinylcarbonyl)phenyl]-2-furamide
CID 891930
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 952829

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (CID 2162197) is N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is GKPVOQLJHWLOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF5N3O3/c23-12-10-11(29-21(32)15-16(24)18(26)20(28)19(27)17(15)25)3-4-13(12)30-5-7-31(8-6-30)22(33)14-2-1-9-34-14/h1-4,9-10H,5-8H2,(H,29,32).
What are the key properties of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 499.82 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 2162197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).