N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid

C22H27ClF3N3O3 — CID 142972259

IUPACN-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
SMILESNCCCc1ccc2c(NC(=O)CC3CCCCC3)c(Cl)ccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26ClN3O.C2HF3O2/c21-17-10-11-18-16(9-8-15(23-18)7-4-12-22)20(17)24-19(25)13-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h8-11,14H,1-7,12-13,22H2,(H,24,25);(H,6,7)
InChIKeyUPQFNTDTWLETSJ-UHFFFAOYSA-N
MW473.92 g/mol
LogP5.32
Rot. Bonds6

About N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid

N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 142972259) has the molecular formula C22H27ClF3N3O3 and a molecular weight of 473.92 g/mol. Its IUPAC name is N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
PubChem CID142972259
Molecular FormulaC22H27ClF3N3O3
Molecular Weight473.92 g/mol
Exact Mass473.17
IUPAC NameN-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
SMILESNCCCc1ccc2c(NC(=O)CC3CCCCC3)c(Cl)ccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26ClN3O.C2HF3O2/c21-17-10-11-18-16(9-8-15(23-18)7-4-12-22)20(17)24-19(25)13-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h8-11,14H,1-7,12-13,22H2,(H,24,25);(H,6,7)
InChIKeyUPQFNTDTWLETSJ-UHFFFAOYSA-N
XLogP5.32
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.92
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-chloro-2-[3-(3-hydroxypropylamino)propyl]quinolin-5-yl]-2-cyclohexylacetamide
CID 11750436
N-(6-chloro-2-piperidin-1-ylquinolin-5-yl)-2-cyclohexylacetamide
CID 142972253
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide
CID 11222925
N-[6-chloro-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-5-yl]-2-cyclohexylacetamide
CID 11167049
N-[2-[(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide
CID 68808571
N-(2-chloropyrimidin-4-yl)-2-cyclohexylacetamide
CID 116798496
N-[6-(aminomethyl)-2-pyridinyl]-2-cyclohexylacetamide
CID 82343887
N-(6-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
CID 20965272
2-cyclopentyl-N-(2,5-dichlorophenyl)acetamide
CID 7733768
N-(5-amino-2-chlorophenyl)-2-cyclohexylacetamide
CID 43548756
2-[(2-cycloheptylacetyl)amino]-3-fluorobenzoic acid
CID 114457210
N-(4-bromo-2,6-dichlorophenyl)-2-cyclopentylacetamide
CID 68711978

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid (CID 142972259) is N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid is NCCCc1ccc2c(NC(=O)CC3CCCCC3)c(Cl)ccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UPQFNTDTWLETSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O.C2HF3O2/c21-17-10-11-18-16(9-8-15(23-18)7-4-12-22)20(17)24-19(25)13-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h8-11,14H,1-7,12-13,22H2,(H,24,25);(H,6,7).
What are the key properties of N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid?
N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.92 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142972259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).