N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide

C21H20Cl3F3N2O — CID 58218888

IUPACN-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C21H20Cl3F3N2O/c1-13(30)28(2)11-14-3-4-18(10-19(14)24)29-6-5-20(12-29,21(25,26)27)15-7-16(22)9-17(23)8-15/h3-4,7-10H,5-6,11-12H2,1-2H3
InChIKeyJFFVHCMHJMPQLL-UHFFFAOYSA-N
MW479.76 g/mol
LogP6.34
Rot. Bonds4

About N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide

N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide (PubChem CID 58218888) has the molecular formula C21H20Cl3F3N2O and a molecular weight of 479.76 g/mol. Its IUPAC name is N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide
PubChem CID58218888
Molecular FormulaC21H20Cl3F3N2O
Molecular Weight479.76 g/mol
Exact Mass478.06
IUPAC NameN-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C21H20Cl3F3N2O/c1-13(30)28(2)11-14-3-4-18(10-19(14)24)29-6-5-20(12-29,21(25,26)27)15-7-16(22)9-17(23)8-15/h3-4,7-10H,5-6,11-12H2,1-2H3
InChIKeyJFFVHCMHJMPQLL-UHFFFAOYSA-N
XLogP6.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.76
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide?
The IUPAC name of N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide (CID 58218888) is N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide?
The InChIKey is JFFVHCMHJMPQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3F3N2O/c1-13(30)28(2)11-14-3-4-18(10-19(14)24)29-6-5-20(12-29,21(25,26)27)15-7-16(22)9-17(23)8-15/h3-4,7-10H,5-6,11-12H2,1-2H3.
What are the key properties of N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide?
N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide has a molecular weight of 479.76 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 58218888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).