1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea

C22H26FN3O3 — CID 60545716

IUPAC1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea
SMILESCC1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)NCC(C3=CC=CC=C3F)O
InChIInChI=1S/C22H26FN3O3/c1-15-10-12-26(13-11-15)21(28)16-6-8-17(9-7-16)25-22(29)24-14-20(27)18-4-2-3-5-19(18)23/h2-9,15,20,27H,10-14H2,1H3,(H2,24,25,29)
InChIKeyUVQUYCSSOPZGDU-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.60
Rot. Bonds5

About 1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea

1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea (PubChem CID 60545716) has the molecular formula C22H26FN3O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea
PubChem CID60545716
Molecular FormulaC22H26FN3O3
Molecular Weight399.50 g/mol
Exact Mass399.20
IUPAC Name1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea
SMILESCC1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)NCC(C3=CC=CC=C3F)O
InChIInChI=1S/C22H26FN3O3/c1-15-10-12-26(13-11-15)21(28)16-6-8-17(9-7-16)25-22(29)24-14-20(27)18-4-2-3-5-19(18)23/h2-9,15,20,27H,10-14H2,1H3,(H2,24,25,29)
InChIKeyUVQUYCSSOPZGDU-UHFFFAOYSA-N
XLogP2.60
TPSA81.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity545

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea (CID 60545716) is 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea is CC1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)NCC(C3=CC=CC=C3F)O.
What is the InChIKey of 1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea?
The InChIKey is UVQUYCSSOPZGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-15-10-12-26(13-11-15)21(28)16-6-8-17(9-7-16)25-22(29)24-14-20(27)18-4-2-3-5-19(18)23/h2-9,15,20,27H,10-14H2,1H3,(H2,24,25,29).
What are the key properties of 1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea?
1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea has a molecular weight of 399.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 60545716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).