1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid

C21H31F3N4O4 — CID 118744568

IUPAC1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)CCn1c2c(ccc1=O)CC(NC(=O)NC1CCCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-22(2)11-12-23-17-9-8-16(13-14(17)7-10-18(23)24)21-19(25)20-15-5-3-4-6-15;3-2(4,5)1(6)7/h7,10,15-16H,3-6,8-9,11-13H2,1-2H3,(H2,20,21,25);(H,6,7)
InChIKeyJQJQOAGMIZFSMR-UHFFFAOYSA-N
MW460.50 g/mol
LogP2.14
Rot. Bonds5

About 1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid

1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 118744568) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID118744568
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC Name1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)CCn1c2c(ccc1=O)CC(NC(=O)NC1CCCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-22(2)11-12-23-17-9-8-16(13-14(17)7-10-18(23)24)21-19(25)20-15-5-3-4-6-15;3-2(4,5)1(6)7/h7,10,15-16H,3-6,8-9,11-13H2,1-2H3,(H2,20,21,25);(H,6,7)
InChIKeyJQJQOAGMIZFSMR-UHFFFAOYSA-N
XLogP2.14
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid (CID 118744568) is 1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid is CN(C)CCn1c2c(ccc1=O)CC(NC(=O)NC1CCCC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is JQJQOAGMIZFSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.C2HF3O2/c1-22(2)11-12-23-17-9-8-16(13-14(17)7-10-18(23)24)21-19(25)20-15-5-3-4-6-15;3-2(4,5)1(6)7/h7,10,15-16H,3-6,8-9,11-13H2,1-2H3,(H2,20,21,25);(H,6,7).
What are the key properties of 1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid?
1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 460.50 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).