N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide

C23H16ClF6N3O — CID 4593740

IUPACN-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C23H16ClF6N3O/c24-15-11-14(31-23(34)12-1-3-13(25)4-2-12)5-6-16(15)32-7-9-33(10-8-32)22-20(29)18(27)17(26)19(28)21(22)30/h1-6,11H,7-10H2,(H,31,34)
InChIKeyDLONCVLNSYJVLY-UHFFFAOYSA-N
MW499.84 g/mol
LogP5.75
Rot. Bonds4

About N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide (PubChem CID 4593740) has the molecular formula C23H16ClF6N3O and a molecular weight of 499.84 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
PubChem CID4593740
Molecular FormulaC23H16ClF6N3O
Molecular Weight499.84 g/mol
Exact Mass499.09
IUPAC NameN-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C23H16ClF6N3O/c24-15-11-14(31-23(34)12-1-3-13(25)4-2-12)5-6-16(15)32-7-9-33(10-8-32)22-20(29)18(27)17(26)19(28)21(22)30/h1-6,11H,7-10H2,(H,31,34)
InChIKeyDLONCVLNSYJVLY-UHFFFAOYSA-N
XLogP5.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.84
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 3341571
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5003074
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 3342665
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 3340593
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3340594
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2910752
N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 43913412
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 3344499
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 3340464
N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 3335429
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 46830361
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3909599

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide (CID 4593740) is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide is O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide?
The InChIKey is DLONCVLNSYJVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF6N3O/c24-15-11-14(31-23(34)12-1-3-13(25)4-2-12)5-6-16(15)32-7-9-33(10-8-32)22-20(29)18(27)17(26)19(28)21(22)30/h1-6,11H,7-10H2,(H,31,34).
What are the key properties of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide?
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide has a molecular weight of 499.84 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 4593740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).