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

C24H16F6N4O — CID 17118267

IUPAC4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c(F)c1
InChIInChI=1S/C24H16F6N4O/c25-17-11-13(12-31)1-6-16(17)24(35)32-14-2-4-15(5-3-14)33-7-9-34(10-8-33)23-21(29)19(27)18(26)20(28)22(23)30/h1-6,11H,7-10H2,(H,32,35)
InChIKeyWPUJHTARGBPMFT-UHFFFAOYSA-N
MW490.41 g/mol
LogP4.97
Rot. Bonds4

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

4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17118267) has the molecular formula C24H16F6N4O and a molecular weight of 490.41 g/mol. Its IUPAC name is 4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17118267
Molecular FormulaC24H16F6N4O
Molecular Weight490.41 g/mol
Exact Mass490.12
IUPAC Name4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c(F)c1
InChIInChI=1S/C24H16F6N4O/c25-17-11-13(12-31)1-6-16(17)24(35)32-14-2-4-15(5-3-14)33-7-9-34(10-8-33)23-21(29)19(27)18(26)20(28)22(23)30/h1-6,11H,7-10H2,(H,32,35)
InChIKeyWPUJHTARGBPMFT-UHFFFAOYSA-N
XLogP4.97
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 54.97
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

4-cyano-2-fluoro-N-(4-piperidin-1-ylphenyl)benzamide
CID 675546
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-cyano-2-fluorobenzamide
CID 3161433
4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
CID 1299535
2,3,4,5,6-pentafluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4232337
4-cyano-2-fluoro-N-[4-(2-methylpiperidin-1-yl)phenyl]benzamide
CID 2996023
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-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4516362
4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 2995098
[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate
CID 23881794
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-cyano-2-fluorobenzamide
CID 2301869
4-cyano-2-fluoro-N-[4-(morpholin-4-ium-4-ylmethyl)phenyl]benzamide
CID 7380488
3,5-dichloro-2-methoxy-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 3726013

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (CID 17118267) is 4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is N#Cc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c(F)c1.
What is the InChIKey of 4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is WPUJHTARGBPMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N4O/c25-17-11-13(12-31)1-6-16(17)24(35)32-14-2-4-15(5-3-14)33-7-9-34(10-8-33)23-21(29)19(27)18(26)20(28)22(23)30/h1-6,11H,7-10H2,(H,32,35).
What are the key properties of 4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 490.41 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17118267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).