1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid

C19H28ClF3N4O4 — CID 44527623

IUPAC1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid
SMILESCCCN1CCN(CC(O)CNC(=O)Nc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27ClN4O2.C2HF3O2/c1-2-7-21-8-10-22(11-9-21)13-16(23)12-19-17(24)20-15-5-3-14(18)4-6-15;3-2(4,5)1(6)7/h3-6,16,23H,2,7-13H2,1H3,(H2,19,20,24);(H,6,7)
InChIKeyZXQUGCWKHMCSGM-UHFFFAOYSA-N
MW468.90 g/mol
LogP2.48
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid

1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44527623) has the molecular formula C19H28ClF3N4O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44527623
Molecular FormulaC19H28ClF3N4O4
Molecular Weight468.90 g/mol
Exact Mass468.18
IUPAC Name1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid
SMILESCCCN1CCN(CC(O)CNC(=O)Nc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27ClN4O2.C2HF3O2/c1-2-7-21-8-10-22(11-9-21)13-16(23)12-19-17(24)20-15-5-3-14(18)4-6-15;3-2(4,5)1(6)7/h3-6,16,23H,2,7-13H2,1H3,(H2,19,20,24);(H,6,7)
InChIKeyZXQUGCWKHMCSGM-UHFFFAOYSA-N
XLogP2.48
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea
CID 44527624
1-(3,4-dichlorophenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)urea
CID 110923508
1-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 112507265
1-(2,5-dichlorophenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)urea
CID 110923525
1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 18578202
1-(2,4-dichlorophenyl)-3-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]urea
CID 51944280
N-(4-chlorophenyl)-3-[4-(2-methylpropyl)piperazin-1-yl]propanamide
CID 60503579
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
1-(2-aminobutyl)-3-(4-chlorophenyl)urea
CID 63733055
1-[(2R)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(2-propylpyrazol-3-yl)urea
CID 125167669
(1S)-1-(4-chlorophenyl)-2-(4-propylpiperazin-1-yl)ethanol
CID 95299218
1-[(2R)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]-3-(4-methylphenyl)urea
CID 94783682

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid (CID 44527623) is 1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid is CCCN1CCN(CC(O)CNC(=O)Nc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is ZXQUGCWKHMCSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2.C2HF3O2/c1-2-7-21-8-10-22(11-9-21)13-16(23)12-19-17(24)20-15-5-3-14(18)4-6-15;3-2(4,5)1(6)7/h3-6,16,23H,2,7-13H2,1H3,(H2,19,20,24);(H,6,7).
What are the key properties of 1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid?
1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 468.90 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-hydroxy-3-(4-propylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).