1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea

C20H22BrFN2O2 — CID 60547734

IUPAC1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
SMILESCC(NC(=O)NC(c1ccc(F)cc1)C1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C20H22BrFN2O2/c1-13(15-4-2-5-16(21)12-15)23-20(25)24-19(18-6-3-11-26-18)14-7-9-17(22)10-8-14/h2,4-5,7-10,12-13,18-19H,3,6,11H2,1H3,(H2,23,24,25)
InChIKeyWGIBYJZTFMEWER-UHFFFAOYSA-N
MW421.31 g/mol
LogP4.87
Rot. Bonds5

About 1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea

1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea (PubChem CID 60547734) has the molecular formula C20H22BrFN2O2 and a molecular weight of 421.31 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
PubChem CID60547734
Molecular FormulaC20H22BrFN2O2
Molecular Weight421.31 g/mol
Exact Mass420.08
IUPAC Name1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
SMILESCC(NC(=O)NC(c1ccc(F)cc1)C1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C20H22BrFN2O2/c1-13(15-4-2-5-16(21)12-15)23-20(25)24-19(18-6-3-11-26-18)14-7-9-17(22)10-8-14/h2,4-5,7-10,12-13,18-19H,3,6,11H2,1H3,(H2,23,24,25)
InChIKeyWGIBYJZTFMEWER-UHFFFAOYSA-N
XLogP4.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea 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

1-(3-chlorophenyl)-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
CID 60544137
1-(cyclopropylmethyl)-3-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]urea
CID 94666558
N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-1H-pyrazole-5-carboxamide
CID 94633704
1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-pyridin-2-ylurea
CID 94667001
1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
CID 94666700
1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 75416372
1-[(R)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 94666979
N-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 94633539
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 94666591
N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 75479531
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea
CID 94337716
1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)urea
CID 60542644

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea?
The IUPAC name of 1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea (CID 60547734) is 1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea.
What is the SMILES notation for 1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea?
The canonical SMILES for 1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea is CC(NC(=O)NC(c1ccc(F)cc1)C1CCCO1)c1cccc(Br)c1.
What is the InChIKey of 1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea?
The InChIKey is WGIBYJZTFMEWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O2/c1-13(15-4-2-5-16(21)12-15)23-20(25)24-19(18-6-3-11-26-18)14-7-9-17(22)10-8-14/h2,4-5,7-10,12-13,18-19H,3,6,11H2,1H3,(H2,23,24,25).
What are the key properties of 1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea?
1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea has a molecular weight of 421.31 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)ethyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea is sourced from PubChem (CID 60547734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).