3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea

C24H33ClFN3OS — CID 52949956

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCC1CCC(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)S1
InChIInChI=1S/C24H33ClFN3OS/c1-17-4-11-23(31-17)18-5-8-20(9-6-18)29(15-14-28-12-2-3-13-28)24(30)27-19-7-10-22(26)21(25)16-19/h5,7,10,16-17,20,23H,2-4,6,8-9,11-15H2,1H3,(H,27,30)
InChIKeyFFEWOKBUSHNVDE-UHFFFAOYSA-N
MW466.07 g/mol
LogP6.17
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea

3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 52949956) has the molecular formula C24H33ClFN3OS and a molecular weight of 466.07 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID52949956
Molecular FormulaC24H33ClFN3OS
Molecular Weight466.07 g/mol
Exact Mass465.20
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCC1CCC(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)S1
InChIInChI=1S/C24H33ClFN3OS/c1-17-4-11-23(31-17)18-5-8-20(9-6-18)29(15-14-28-12-2-3-13-28)24(30)27-19-7-10-22(26)21(25)16-19/h5,7,10,16-17,20,23H,2-4,6,8-9,11-15H2,1H3,(H,27,30)
InChIKeyFFEWOKBUSHNVDE-UHFFFAOYSA-N
XLogP6.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.07
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)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-(4-(5-(Aminomethyl)thiophen-2-yl)cyclohex-3-enyl)-3-(3-chloro-4-fluorophenyl)-1-(2-(pyrrolidin-1-yl)ethyl)urea
CID 11719877
1-(3-Chlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea
CID 3639895
3-(3-Chloro-4-fluorophenyl)-1-(4-(5-methylthiophen-2-yl)cyclohex-3-enyl)-1-(2-(pyrrolidin-1-yl)ethyl)urea
CID 44424267
3-(3-Chloro-4-fluorophenyl)-1-(4-(5-cyanothiophen-2-yl)cyclohex-3-enyl)-1-(2-(pyrrolidin-1-yl)ethyl)urea
CID 44424269
1-[4-(5-Acetylthiolan-2-yl)cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 52945088
N-(3-chloro-4-methylphenyl)-2-(3-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 4068333
N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 4147868
N-(3-chlorophenyl)-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 4363576
N-(3-chloro-4-fluorophenyl)(2-(2-thienyl)pyrrolidinyl)carboxamide
CID 20895936
(2S)-N-(3-chloro-2-fluorophenyl)-4,4-difluoro-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 124040166
3-(3-Chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 11518814
1-[4-[5-(Azetidin-1-ylmethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 11548077

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 52949956) is 3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea is CC1CCC(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)S1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is FFEWOKBUSHNVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClFN3OS/c1-17-4-11-23(31-17)18-5-8-20(9-6-18)29(15-14-28-12-2-3-13-28)24(30)27-19-7-10-22(26)21(25)16-19/h5,7,10,16-17,20,23H,2-4,6,8-9,11-15H2,1H3,(H,27,30).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
3-(3-chloro-4-fluorophenyl)-1-[4-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 466.07 g/mol, XLogP of 6.17, 6 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-(5-methylthiolan-2-yl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 52949956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).