1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide

C29H33F7N2O2 — CID 18922421

IUPAC1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCC(OC1CCC(CN2CCCC2C(=O)N(C)C)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F7N2O2/c1-17(20-13-21(28(31,32)33)15-22(14-20)29(34,35)36)40-25-11-8-19(26(25)18-6-9-23(30)10-7-18)16-38-12-4-5-24(38)27(39)37(2)3/h6-7,9-10,13-15,17,19,24-26H,4-5,8,11-12,16H2,1-3H3
InChIKeyQDVQAWBIWFKFDT-UHFFFAOYSA-N
MW574.58 g/mol
LogP7.06
Rot. Bonds7

About 1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 18922421) has the molecular formula C29H33F7N2O2 and a molecular weight of 574.58 g/mol. Its IUPAC name is 1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID18922421
Molecular FormulaC29H33F7N2O2
Molecular Weight574.58 g/mol
Exact Mass574.24
IUPAC Name1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCC(OC1CCC(CN2CCCC2C(=O)N(C)C)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F7N2O2/c1-17(20-13-21(28(31,32)33)15-22(14-20)29(34,35)36)40-25-11-8-19(26(25)18-6-9-23(30)10-7-18)16-38-12-4-5-24(38)27(39)37(2)3/h6-7,9-10,13-15,17,19,24-26H,4-5,8,11-12,16H2,1-3H3
InChIKeyQDVQAWBIWFKFDT-UHFFFAOYSA-N
XLogP7.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 18922421) is 1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide is CC(OC1CCC(CN2CCCC2C(=O)N(C)C)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is QDVQAWBIWFKFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F7N2O2/c1-17(20-13-21(28(31,32)33)15-22(14-20)29(34,35)36)40-25-11-8-19(26(25)18-6-9-23(30)10-7-18)16-38-12-4-5-24(38)27(39)37(2)3/h6-7,9-10,13-15,17,19,24-26H,4-5,8,11-12,16H2,1-3H3.
What are the key properties of 1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 18922421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).