2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide

C31H42Cl2F3N3O6 — CID 121357560

IUPAC2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide
SMILESCOCCNc1ccc(C(CN2CC[C@H](OCCOCCOCCOC(F)(F)F)C2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C31H42Cl2F3N3O6/c1-38(30(40)20-23-3-8-27(32)28(33)19-23)29(24-4-6-25(7-5-24)37-10-12-41-2)22-39-11-9-26(21-39)44-17-15-42-13-14-43-16-18-45-31(34,35)36/h3-8,19,26,29,37H,9-18,20-22H2,1-2H3/t26-,29?/m0/s1
InChIKeyXDHDWNWLTGYJTN-QUWDGAPNSA-N
MW680.59 g/mol
LogP5.45
Rot. Bonds20

About 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide

2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide (PubChem CID 121357560) has the molecular formula C31H42Cl2F3N3O6 and a molecular weight of 680.59 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide
PubChem CID121357560
Molecular FormulaC31H42Cl2F3N3O6
Molecular Weight680.59 g/mol
Exact Mass679.24
IUPAC Name2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide
SMILESCOCCNc1ccc(C(CN2CC[C@H](OCCOCCOCCOC(F)(F)F)C2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C31H42Cl2F3N3O6/c1-38(30(40)20-23-3-8-27(32)28(33)19-23)29(24-4-6-25(7-5-24)37-10-12-41-2)22-39-11-9-26(21-39)44-17-15-42-13-14-43-16-18-45-31(34,35)36/h3-8,19,26,29,37H,9-18,20-22H2,1-2H3/t26-,29?/m0/s1
InChIKeyXDHDWNWLTGYJTN-QUWDGAPNSA-N
XLogP5.45
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide (CID 121357560) is 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide is COCCNc1ccc(C(CN2CC[C@H](OCCOCCOCCOC(F)(F)F)C2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide?
The InChIKey is XDHDWNWLTGYJTN-QUWDGAPNSA-N. The full InChI is InChI=1S/C31H42Cl2F3N3O6/c1-38(30(40)20-23-3-8-27(32)28(33)19-23)29(24-4-6-25(7-5-24)37-10-12-41-2)22-39-11-9-26(21-39)44-17-15-42-13-14-43-16-18-45-31(34,35)36/h3-8,19,26,29,37H,9-18,20-22H2,1-2H3/t26-,29?/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide has a molecular weight of 680.59 g/mol, XLogP of 5.45, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyethylamino)phenyl]-2-[(3S)-3-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 121357560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).