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

C23H16Cl2F5N3O — CID 4516362

IUPAC2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H16Cl2F5N3O/c24-15-3-1-2-14(16(15)25)23(34)31-12-4-6-13(7-5-12)32-8-10-33(11-9-32)22-20(29)18(27)17(26)19(28)21(22)30/h1-7H,8-11H2,(H,31,34)
InChIKeyRRKABEWQMRVYKH-UHFFFAOYSA-N
MW516.30 g/mol
LogP6.27
Rot. Bonds4

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

2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 4516362) has the molecular formula C23H16Cl2F5N3O and a molecular weight of 516.30 g/mol. Its IUPAC name is 2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
PubChem CID4516362
Molecular FormulaC23H16Cl2F5N3O
Molecular Weight516.30 g/mol
Exact Mass515.06
IUPAC Name2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H16Cl2F5N3O/c24-15-3-1-2-14(16(15)25)23(34)31-12-4-6-13(7-5-12)32-8-10-33(11-9-32)22-20(29)18(27)17(26)19(28)21(22)30/h1-7H,8-11H2,(H,31,34)
InChIKeyRRKABEWQMRVYKH-UHFFFAOYSA-N
XLogP6.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.30
LogP ≤ 56.27
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'}

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Related Compounds

5-(2,3-dichlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17319475
2,3,4,5,6-pentafluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4232337
3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 3726013
2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4500361
2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4508991
3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 3715859
3-chloro-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318223
2,3-dichloro-N-phenylbenzamide
CID 7732866
4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 17118267
2-(4-chlorophenyl)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
CID 17118263
2-chloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1252414
5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 2949855

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (CID 4516362) is 2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is RRKABEWQMRVYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F5N3O/c24-15-3-1-2-14(16(15)25)23(34)31-12-4-6-13(7-5-12)32-8-10-33(11-9-32)22-20(29)18(27)17(26)19(28)21(22)30/h1-7H,8-11H2,(H,31,34).
What are the key properties of 2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 516.30 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 4516362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).