methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate

C26H31ClFN3O3 — CID 23614745

IUPACmethyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate
SMILESCCN(CC)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1(CCCNC(=O)OC)c1ccccc1
InChIInChI=1S/C26H31ClFN3O3/c1-4-30(5-2)25(33)31-18-19(22-16-21(27)12-13-23(22)28)17-26(31,20-10-7-6-8-11-20)14-9-15-29-24(32)34-3/h6-8,10-13,16-17H,4-5,9,14-15,18H2,1-3H3,(H,29,32)
InChIKeyPTEWTCBDHLMNIM-UHFFFAOYSA-N
MW488.00 g/mol
LogP5.67
Rot. Bonds8

About methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate

methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate (PubChem CID 23614745) has the molecular formula C26H31ClFN3O3 and a molecular weight of 488.00 g/mol. Its IUPAC name is methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate
PubChem CID23614745
Molecular FormulaC26H31ClFN3O3
Molecular Weight488.00 g/mol
Exact Mass487.20
IUPAC Namemethyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate
SMILESCCN(CC)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1(CCCNC(=O)OC)c1ccccc1
InChIInChI=1S/C26H31ClFN3O3/c1-4-30(5-2)25(33)31-18-19(22-16-21(27)12-13-23(22)28)17-26(31,20-10-7-6-8-11-20)14-9-15-29-24(32)34-3/h6-8,10-13,16-17H,4-5,9,14-15,18H2,1-3H3,(H,29,32)
InChIKeyPTEWTCBDHLMNIM-UHFFFAOYSA-N
XLogP5.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.00
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate 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

Cumyluron
CID 11709249
1-(2-(2-Chlorophenyl)-2-(dimethylamino)ethyl)-3-(4-fluorobenzyl)urea
CID 45504539
2-(2-chlorophenyl)-N-(4-fluorobenzyl)-1-pyrrolidinecarboxamide
CID 45924496
2-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 50747203
1-[(3-Chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 133875323
1-[2-(3-Chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 133875345
1-[(4-Chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 177643630
1-[2-(4-Chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 177644291
1-[(3-Chlorophenyl)methyl]-3-[(3,5-difluorophenyl)methyl]-1-methylurea
CID 34719827
Methyl N-(2-amino-2-methylpropyl)-N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]carbamate
CID 163218525
Methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-{[(2S)-pyrrolidin-2-yl]methyl}carbamate
CID 163218540
1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea
CID 102087619

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate (CID 23614745) is methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate is CCN(CC)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1(CCCNC(=O)OC)c1ccccc1.
What is the InChIKey of methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate?
The InChIKey is PTEWTCBDHLMNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O3/c1-4-30(5-2)25(33)31-18-19(22-16-21(27)12-13-23(22)28)17-26(31,20-10-7-6-8-11-20)14-9-15-29-24(32)34-3/h6-8,10-13,16-17H,4-5,9,14-15,18H2,1-3H3,(H,29,32).
What are the key properties of methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate?
methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate has a molecular weight of 488.00 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate is sourced from PubChem (CID 23614745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).