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

C18H14ClF10N3O — CID 89119814

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide
SMILESO=C(NCCCNc1ccnc2cc(Cl)ccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H14ClF10N3O/c19-9-2-3-10-11(4-7-31-12(10)8-9)30-5-1-6-32-14(33)16(24,25)18(28,29)17(26,27)15(22,23)13(20)21/h2-4,7-8,13H,1,5-6H2,(H,30,31)(H,32,33)
InChIKeyVHGUERIAYGPSSC-UHFFFAOYSA-N
MW513.76 g/mol
LogP5.61
Rot. Bonds10

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

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide (PubChem CID 89119814) has the molecular formula C18H14ClF10N3O and a molecular weight of 513.76 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide
PubChem CID89119814
Molecular FormulaC18H14ClF10N3O
Molecular Weight513.76 g/mol
Exact Mass513.07
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide
SMILESO=C(NCCCNc1ccnc2cc(Cl)ccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H14ClF10N3O/c19-9-2-3-10-11(4-7-31-12(10)8-9)30-5-1-6-32-14(33)16(24,25)18(28,29)17(26,27)15(22,23)13(20)21/h2-4,7-8,13H,1,5-6H2,(H,30,31)(H,32,33)
InChIKeyVHGUERIAYGPSSC-UHFFFAOYSA-N
XLogP5.61
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.76
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide (CID 89119814) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide is O=C(NCCCNc1ccnc2cc(Cl)ccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide?
The InChIKey is VHGUERIAYGPSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF10N3O/c19-9-2-3-10-11(4-7-31-12(10)8-9)30-5-1-6-32-14(33)16(24,25)18(28,29)17(26,27)15(22,23)13(20)21/h2-4,7-8,13H,1,5-6H2,(H,30,31)(H,32,33).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide has a molecular weight of 513.76 g/mol, XLogP of 5.61, 10 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]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide is sourced from PubChem (CID 89119814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).