N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide

C21H16ClF6N3O — CID 44544144

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCCNc1ccnc2cc(Cl)ccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16ClF6N3O/c22-15-2-3-16-17(4-7-30-18(16)11-15)29-5-1-6-31-19(32)12-8-13(20(23,24)25)10-14(9-12)21(26,27)28/h2-4,7-11H,1,5-6H2,(H,29,30)(H,31,32)
InChIKeyIKOXYWXYUYDSKB-UHFFFAOYSA-N
MW475.82 g/mol
LogP6.16
Rot. Bonds6

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 44544144) has the molecular formula C21H16ClF6N3O and a molecular weight of 475.82 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID44544144
Molecular FormulaC21H16ClF6N3O
Molecular Weight475.82 g/mol
Exact Mass475.09
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCCNc1ccnc2cc(Cl)ccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16ClF6N3O/c22-15-2-3-16-17(4-7-30-18(16)11-15)29-5-1-6-31-19(32)12-8-13(20(23,24)25)10-14(9-12)21(26,27)28/h2-4,7-11H,1,5-6H2,(H,29,30)(H,31,32)
InChIKeyIKOXYWXYUYDSKB-UHFFFAOYSA-N
XLogP6.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.82
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide (CID 44544144) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is IKOXYWXYUYDSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF6N3O/c22-15-2-3-16-17(4-7-30-18(16)11-15)29-5-1-6-31-19(32)12-8-13(20(23,24)25)10-14(9-12)21(26,27)28/h2-4,7-11H,1,5-6H2,(H,29,30)(H,31,32).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 475.82 g/mol, XLogP of 6.16, 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]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 44544144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).