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

C24H27ClFN3O3 — CID 10411909

IUPACmethyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCC1(c2ccccc2)C=C(c2cc(Cl)ccc2F)CN1C(=O)N(C)C
InChIInChI=1S/C24H27ClFN3O3/c1-28(2)23(31)29-16-17(20-14-19(25)10-11-21(20)26)15-24(29,18-8-5-4-6-9-18)12-7-13-27-22(30)32-3/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3,(H,27,30)
InChIKeyOLMGQYLNJKRFFD-UHFFFAOYSA-N
MW459.95 g/mol
LogP4.89
Rot. Bonds6

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

methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate (PubChem CID 10411909) has the molecular formula C24H27ClFN3O3 and a molecular weight of 459.95 g/mol. Its IUPAC name is methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate
PubChem CID10411909
Molecular FormulaC24H27ClFN3O3
Molecular Weight459.95 g/mol
Exact Mass459.17
IUPAC Namemethyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCC1(c2ccccc2)C=C(c2cc(Cl)ccc2F)CN1C(=O)N(C)C
InChIInChI=1S/C24H27ClFN3O3/c1-28(2)23(31)29-16-17(20-14-19(25)10-11-21(20)26)15-24(29,18-8-5-4-6-9-18)12-7-13-27-22(30)32-3/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3,(H,27,30)
InChIKeyOLMGQYLNJKRFFD-UHFFFAOYSA-N
XLogP4.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate (CID 10411909) is methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate is COC(=O)NCCCC1(c2ccccc2)C=C(c2cc(Cl)ccc2F)CN1C(=O)N(C)C.
What is the InChIKey of methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate?
The InChIKey is OLMGQYLNJKRFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O3/c1-28(2)23(31)29-16-17(20-14-19(25)10-11-21(20)26)15-24(29,18-8-5-4-6-9-18)12-7-13-27-22(30)32-3/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3,(H,27,30).
What are the key properties of methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate?
methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate has a molecular weight of 459.95 g/mol, XLogP of 4.89, 6 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-(dimethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate is sourced from PubChem (CID 10411909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).