N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid

C19H21ClF3N3O3 — CID 11430386

IUPACN-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
SMILESNc1ccc2c(NC(=O)CC3CCCCC3)c(Cl)ccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClN3O.C2HF3O2/c18-13-7-8-14-12(6-9-15(19)20-14)17(13)21-16(22)10-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h6-9,11H,1-5,10H2,(H2,19,20)(H,21,22);(H,6,7)
InChIKeyUPIFAIVSXRJCEL-UHFFFAOYSA-N
MW431.84 g/mol
LogP5.01
Rot. Bonds3

About N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid

N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 11430386) has the molecular formula C19H21ClF3N3O3 and a molecular weight of 431.84 g/mol. Its IUPAC name is N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
PubChem CID11430386
Molecular FormulaC19H21ClF3N3O3
Molecular Weight431.84 g/mol
Exact Mass431.12
IUPAC NameN-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
SMILESNc1ccc2c(NC(=O)CC3CCCCC3)c(Cl)ccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClN3O.C2HF3O2/c18-13-7-8-14-12(6-9-15(19)20-14)17(13)21-16(22)10-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h6-9,11H,1-5,10H2,(H2,19,20)(H,21,22);(H,6,7)
InChIKeyUPIFAIVSXRJCEL-UHFFFAOYSA-N
XLogP5.01
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.84
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid (CID 11430386) is N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid is Nc1ccc2c(NC(=O)CC3CCCCC3)c(Cl)ccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UPIFAIVSXRJCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O.C2HF3O2/c18-13-7-8-14-12(6-9-15(19)20-14)17(13)21-16(22)10-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h6-9,11H,1-5,10H2,(H2,19,20)(H,21,22);(H,6,7).
What are the key properties of N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 431.84 g/mol, XLogP of 5.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-6-chloroquinolin-5-yl)-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11430386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).