1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide

C17H19Cl2F3N2O3 — CID 78862017

IUPAC1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCCOCC(F)(F)F)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H19Cl2F3N2O3/c18-12-7-11(8-13(19)9-12)16(26)24-5-1-3-14(24)15(25)23-4-2-6-27-10-17(20,21)22/h7-9,14H,1-6,10H2,(H,23,25)
InChIKeyQBXSFHMSALEZBB-UHFFFAOYSA-N
MW427.25 g/mol
LogP3.68
Rot. Bonds7

About 1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide

1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide (PubChem CID 78862017) has the molecular formula C17H19Cl2F3N2O3 and a molecular weight of 427.25 g/mol. Its IUPAC name is 1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide
PubChem CID78862017
Molecular FormulaC17H19Cl2F3N2O3
Molecular Weight427.25 g/mol
Exact Mass426.07
IUPAC Name1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCCOCC(F)(F)F)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H19Cl2F3N2O3/c18-12-7-11(8-13(19)9-12)16(26)24-5-1-3-14(24)15(25)23-4-2-6-27-10-17(20,21)22/h7-9,14H,1-6,10H2,(H,23,25)
InChIKeyQBXSFHMSALEZBB-UHFFFAOYSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.68
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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Related Compounds

1-(3,5-dichlorobenzoyl)-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide
CID 119429601
(2R)-1-(3,5-dichlorobenzoyl)-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 99813664
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
1-(3,5-dimethoxy-4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669558
1-(3,5-dichlorobenzoyl)-N-(4-hydroxybutan-2-yl)pyrrolidine-2-carboxamide
CID 71847723
3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119221005
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 119455251
N-[[4-(carbamoylamino)phenyl]methyl]-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 55615927
1-(3,5-dichlorobenzoyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 55607117
N-(2-amino-1-cyclopropylethyl)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 119612884
(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 39984741
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide (CID 78862017) is 1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide is O=C(NCCCOCC(F)(F)F)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide?
The InChIKey is QBXSFHMSALEZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2F3N2O3/c18-12-7-11(8-13(19)9-12)16(26)24-5-1-3-14(24)15(25)23-4-2-6-27-10-17(20,21)22/h7-9,14H,1-6,10H2,(H,23,25).
What are the key properties of 1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide?
1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide has a molecular weight of 427.25 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorobenzoyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 78862017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).