3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea

C29H30ClFN4O — CID 59037289

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea
SMILESCCN1CCC(CCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H30ClFN4O/c1-2-34-15-12-21(13-16-34)14-17-35(29(36)33-25-8-11-28(31)27(30)19-25)26-9-6-23(7-10-26)24-5-3-4-22(18-24)20-32/h3-11,18-19,21H,2,12-17H2,1H3,(H,33,36)
InChIKeyMIYPXLNDKIDRBJ-UHFFFAOYSA-N
MW505.04 g/mol
LogP7.18
Rot. Bonds7

About 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea (PubChem CID 59037289) has the molecular formula C29H30ClFN4O and a molecular weight of 505.04 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea
PubChem CID59037289
Molecular FormulaC29H30ClFN4O
Molecular Weight505.04 g/mol
Exact Mass504.21
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea
SMILESCCN1CCC(CCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H30ClFN4O/c1-2-34-15-12-21(13-16-34)14-17-35(29(36)33-25-8-11-28(31)27(30)19-25)26-9-6-23(7-10-26)24-5-3-4-22(18-24)20-32/h3-11,18-19,21H,2,12-17H2,1H3,(H,33,36)
InChIKeyMIYPXLNDKIDRBJ-UHFFFAOYSA-N
XLogP7.18
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]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

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea
CID 59037402
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea
CID 59037273
1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037234
1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037300
N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide
CID 59037368
1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 11260997
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea
CID 59037321
1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037384
1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 142154702
1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea
CID 59037257
1-[4-(3-cyanophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]urea
CID 59037420
1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11786476

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea (CID 59037289) is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea is CCN1CCC(CCN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea?
The InChIKey is MIYPXLNDKIDRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O/c1-2-34-15-12-21(13-16-34)14-17-35(29(36)33-25-8-11-28(31)27(30)19-25)26-9-6-23(7-10-26)24-5-3-4-22(18-24)20-32/h3-11,18-19,21H,2,12-17H2,1H3,(H,33,36).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea has a molecular weight of 505.04 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea is sourced from PubChem (CID 59037289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).