N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide

C19H13ClF5N3O — CID 44544145

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(NCCCNc1ccnc2cc(Cl)ccc12)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H13ClF5N3O/c20-9-2-3-10-11(4-7-27-12(10)8-9)26-5-1-6-28-19(29)13-14(21)16(23)18(25)17(24)15(13)22/h2-4,7-8H,1,5-6H2,(H,26,27)(H,28,29)
InChIKeyOQIOMMZOGWPZDA-UHFFFAOYSA-N
MW429.78 g/mol
LogP4.82
Rot. Bonds6

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 44544145) has the molecular formula C19H13ClF5N3O and a molecular weight of 429.78 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID44544145
Molecular FormulaC19H13ClF5N3O
Molecular Weight429.78 g/mol
Exact Mass429.07
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(NCCCNc1ccnc2cc(Cl)ccc12)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H13ClF5N3O/c20-9-2-3-10-11(4-7-27-12(10)8-9)26-5-1-6-28-19(29)13-14(21)16(23)18(25)17(24)15(13)22/h2-4,7-8H,1,5-6H2,(H,26,27)(H,28,29)
InChIKeyOQIOMMZOGWPZDA-UHFFFAOYSA-N
XLogP4.82
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.78
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide (CID 44544145) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide is O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is OQIOMMZOGWPZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF5N3O/c20-9-2-3-10-11(4-7-27-12(10)8-9)26-5-1-6-28-19(29)13-14(21)16(23)18(25)17(24)15(13)22/h2-4,7-8H,1,5-6H2,(H,26,27)(H,28,29).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 429.78 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 44544145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).