1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea

C16H22F3N3O2 — CID 111111295

IUPAC1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea
SMILESCC1CCN(CC(O)CNC(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H22F3N3O2/c1-10-4-6-22(7-5-10)9-11(23)8-20-16(24)21-13-3-2-12(17)14(18)15(13)19/h2-3,10-11,23H,4-9H2,1H3,(H2,20,21,24)
InChIKeyYUIKGJKHDYVFQL-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.32
Rot. Bonds5

About 1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea

1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 111111295) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea
PubChem CID111111295
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea
SMILESCC1CCN(CC(O)CNC(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H22F3N3O2/c1-10-4-6-22(7-5-10)9-11(23)8-20-16(24)21-13-3-2-12(17)14(18)15(13)19/h2-3,10-11,23H,4-9H2,1H3,(H2,20,21,24)
InChIKeyYUIKGJKHDYVFQL-UHFFFAOYSA-N
XLogP2.32
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperidin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 18078449
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 108992547
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]propanamide
CID 111112773
2,4-dichloro-N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 95304469
4-acetyl-N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 111422376
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methylbenzamide
CID 111112795
1-(2,4-dichlorophenyl)-3-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]urea
CID 51944280
2-(2-chloro-6-fluorophenyl)-N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 111112760
1-butyl-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea
CID 56785064
1-cycloheptyl-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea
CID 111111362
1-butyl-3-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea
CID 95617929
1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 111111417

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea (CID 111111295) is 1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea is CC1CCN(CC(O)CNC(=O)Nc2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is YUIKGJKHDYVFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-10-4-6-22(7-5-10)9-11(23)8-20-16(24)21-13-3-2-12(17)14(18)15(13)19/h2-3,10-11,23H,4-9H2,1H3,(H2,20,21,24).
What are the key properties of 1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea?
1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 345.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 111111295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).