N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H13Cl2F3N2O — CID 104727096

IUPACN-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(Cl)c(NC(=O)C2(C(F)(F)F)CCNC2)cc1Cl
InChIInChI=1S/C13H13Cl2F3N2O/c1-7-4-9(15)10(5-8(7)14)20-11(21)12(13(16,17)18)2-3-19-6-12/h4-5,19H,2-3,6H2,1H3,(H,20,21)
InChIKeyRXDXXEZYHAASMY-UHFFFAOYSA-N
MW341.16 g/mol
LogP3.78
Rot. Bonds2

About N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 104727096) has the molecular formula C13H13Cl2F3N2O and a molecular weight of 341.16 g/mol. Its IUPAC name is N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID104727096
Molecular FormulaC13H13Cl2F3N2O
Molecular Weight341.16 g/mol
Exact Mass340.04
IUPAC NameN-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(Cl)c(NC(=O)C2(C(F)(F)F)CCNC2)cc1Cl
InChIInChI=1S/C13H13Cl2F3N2O/c1-7-4-9(15)10(5-8(7)14)20-11(21)12(13(16,17)18)2-3-19-6-12/h4-5,19H,2-3,6H2,1H3,(H,20,21)
InChIKeyRXDXXEZYHAASMY-UHFFFAOYSA-N
XLogP3.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 104727096) is N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is Cc1cc(Cl)c(NC(=O)C2(C(F)(F)F)CCNC2)cc1Cl.
What is the InChIKey of N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is RXDXXEZYHAASMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F3N2O/c1-7-4-9(15)10(5-8(7)14)20-11(21)12(13(16,17)18)2-3-19-6-12/h4-5,19H,2-3,6H2,1H3,(H,20,21).
What are the key properties of N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 341.16 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 104727096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).