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

C24H19ClF5N3O2 — CID 3715859

IUPAC3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)cc1Cl
InChIInChI=1S/C24H19ClF5N3O2/c1-35-17-7-2-13(12-16(17)25)24(34)31-14-3-5-15(6-4-14)32-8-10-33(11-9-32)23-21(29)19(27)18(26)20(28)22(23)30/h2-7,12H,8-11H2,1H3,(H,31,34)
InChIKeyBXXFNTQJJFVDSP-UHFFFAOYSA-N
MW511.88 g/mol
LogP5.62
Rot. Bonds5

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

3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 3715859) has the molecular formula C24H19ClF5N3O2 and a molecular weight of 511.88 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
PubChem CID3715859
Molecular FormulaC24H19ClF5N3O2
Molecular Weight511.88 g/mol
Exact Mass511.11
IUPAC Name3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)cc1Cl
InChIInChI=1S/C24H19ClF5N3O2/c1-35-17-7-2-13(12-16(17)25)24(34)31-14-3-5-15(6-4-14)32-8-10-33(11-9-32)23-21(29)19(27)18(26)20(28)22(23)30/h2-7,12H,8-11H2,1H3,(H,31,34)
InChIKeyBXXFNTQJJFVDSP-UHFFFAOYSA-N
XLogP5.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.88
LogP ≤ 55.62
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

3-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 7340704
3-chloro-4-methoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6964895
3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 3726013
3-chloro-4-methoxy-N-(4-methylphenyl)benzamide
CID 2976183
3-chloro-4-methoxy-N-(4-methoxyphenyl)benzamide
CID 44871411
2,3,4,5,6-pentafluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4232337
N-[4-(aziridin-1-ylsulfonyl)phenyl]-3-chloro-4-methoxybenzamide
CID 155705982
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3340594
3-bromo-4-ethoxy-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318243
3,4-dimethoxy-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 2238784
N-(3-chloro-4-methoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108989593

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (CID 3715859) is 3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is BXXFNTQJJFVDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF5N3O2/c1-35-17-7-2-13(12-16(17)25)24(34)31-14-3-5-15(6-4-14)32-8-10-33(11-9-32)23-21(29)19(27)18(26)20(28)22(23)30/h2-7,12H,8-11H2,1H3,(H,31,34).
What are the key properties of 3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 511.88 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 3715859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).