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

C19H17ClF5N3O — CID 46830361

IUPACN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Cl)CC1
InChIInChI=1S/C19H17ClF5N3O/c1-2-27-5-7-28(8-6-27)12-4-3-10(9-11(12)20)26-19(29)13-14(21)16(23)18(25)17(24)15(13)22/h3-4,9H,2,5-8H2,1H3,(H,26,29)
InChIKeyQKFHNOPORKWPCI-UHFFFAOYSA-N
MW433.81 g/mol
LogP4.43
Rot. Bonds4

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

N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 46830361) has the molecular formula C19H17ClF5N3O and a molecular weight of 433.81 g/mol. Its IUPAC name is N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID46830361
Molecular FormulaC19H17ClF5N3O
Molecular Weight433.81 g/mol
Exact Mass433.10
IUPAC NameN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Cl)CC1
InChIInChI=1S/C19H17ClF5N3O/c1-2-27-5-7-28(8-6-27)12-4-3-10(9-11(12)20)26-19(29)13-14(21)16(23)18(25)17(24)15(13)22/h3-4,9H,2,5-8H2,1H3,(H,26,29)
InChIKeyQKFHNOPORKWPCI-UHFFFAOYSA-N
XLogP4.43
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 54.43
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

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-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 43913412
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 969199
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide
CID 110167007
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 1395560
N-[3-amino-4-(4-ethylpiperazin-1-yl)phenyl]-2-chlorobenzamide
CID 91676128
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3991845
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 4593740
N-(3,4-dichlorophenyl)-5-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230698
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 4303430
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 3341571
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide (CID 46830361) is N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide is CCN1CCN(c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is QKFHNOPORKWPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF5N3O/c1-2-27-5-7-28(8-6-27)12-4-3-10(9-11(12)20)26-19(29)13-14(21)16(23)18(25)17(24)15(13)22/h3-4,9H,2,5-8H2,1H3,(H,26,29).
What are the key properties of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide?
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 433.81 g/mol, XLogP of 4.43, 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-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 46830361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).