1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C14H15Cl2F3N2O3S — CID 56581849

IUPAC1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2F3N2O3S/c15-10-4-3-9(6-11(10)16)7-25(23,24)21-5-1-2-12(21)13(22)20-8-14(17,18)19/h3-4,6,12H,1-2,5,7-8H2,(H,20,22)
InChIKeyFJVRKOPWQCTZOM-UHFFFAOYSA-N
MW419.25 g/mol
LogP2.97
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 56581849) has the molecular formula C14H15Cl2F3N2O3S and a molecular weight of 419.25 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID56581849
Molecular FormulaC14H15Cl2F3N2O3S
Molecular Weight419.25 g/mol
Exact Mass418.01
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2F3N2O3S/c15-10-4-3-9(6-11(10)16)7-25(23,24)21-5-1-2-12(21)13(22)20-8-14(17,18)19/h3-4,6,12H,1-2,5,7-8H2,(H,20,22)
InChIKeyFJVRKOPWQCTZOM-UHFFFAOYSA-N
XLogP2.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 56582169
(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069646
N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 60607475
1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine
CID 56513515
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-2-yl]methanamine
CID 119969410
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133160311
[(2R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]methanol
CID 109478282
1-[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669392
1-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 55793506
(2R)-1-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 95302854
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55627807
1-N-(3-chloro-4-piperidin-1-ylphenyl)-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56555074

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 56581849) is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)C1CCCN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is FJVRKOPWQCTZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2F3N2O3S/c15-10-4-3-9(6-11(10)16)7-25(23,24)21-5-1-2-12(21)13(22)20-8-14(17,18)19/h3-4,6,12H,1-2,5,7-8H2,(H,20,22).
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 419.25 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56581849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).