N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

C28H41ClF3N3O2 — CID 143615164

IUPACN-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCC.CC.CC(=O)N(C)Cc1ccc(Cl)cc1.CC1CCCN1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O.C10H12ClNO.2C2H6/c1-10-3-2-8-19(10)13(20)18-9-11-4-6-12(7-5-11)14(15,16)17;1-8(13)12(2)7-9-3-5-10(11)6-4-9;2*1-2/h4-7,10H,2-3,8-9H2,1H3,(H,18,20);3-6H,7H2,1-2H3;2*1-2H3
InChIKeyQKULQWQTRXTEEV-UHFFFAOYSA-N
MW544.10 g/mol
LogP7.77
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 143615164) has the molecular formula C28H41ClF3N3O2 and a molecular weight of 544.10 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID143615164
Molecular FormulaC28H41ClF3N3O2
Molecular Weight544.10 g/mol
Exact Mass543.28
IUPAC NameN-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCC.CC.CC(=O)N(C)Cc1ccc(Cl)cc1.CC1CCCN1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O.C10H12ClNO.2C2H6/c1-10-3-2-8-19(10)13(20)18-9-11-4-6-12(7-5-11)14(15,16)17;1-8(13)12(2)7-9-3-5-10(11)6-4-9;2*1-2/h4-7,10H,2-3,8-9H2,1H3,(H,18,20);3-6H,7H2,1-2H3;2*1-2H3
InChIKeyQKULQWQTRXTEEV-UHFFFAOYSA-N
XLogP7.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 143615164) is N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is CC.CC.CC(=O)N(C)Cc1ccc(Cl)cc1.CC1CCCN1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is QKULQWQTRXTEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O.C10H12ClNO.2C2H6/c1-10-3-2-8-19(10)13(20)18-9-11-4-6-12(7-5-11)14(15,16)17;1-8(13)12(2)7-9-3-5-10(11)6-4-9;2*1-2/h4-7,10H,2-3,8-9H2,1H3,(H,18,20);3-6H,7H2,1-2H3;2*1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 544.10 g/mol, XLogP of 7.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-methylacetamide;ethane;2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 143615164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).