N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide

C21H22ClF3N2O2 — CID 46647103

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide
SMILESCCOc1ccc(C2CCCN2CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3N2O2/c1-2-29-16-8-5-14(6-9-16)19-4-3-11-27(19)13-20(28)26-18-10-7-15(22)12-17(18)21(23,24)25/h5-10,12,19H,2-4,11,13H2,1H3,(H,26,28)
InChIKeyCLLCFKFSSXCJBQ-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.53
Rot. Bonds6

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide (PubChem CID 46647103) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide
PubChem CID46647103
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide
SMILESCCOc1ccc(C2CCCN2CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3N2O2/c1-2-29-16-8-5-14(6-9-16)19-4-3-11-27(19)13-20(28)26-18-10-7-15(22)12-17(18)21(23,24)25/h5-10,12,19H,2-4,11,13H2,1H3,(H,26,28)
InChIKeyCLLCFKFSSXCJBQ-UHFFFAOYSA-N
XLogP5.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]acetamide
CID 97076693
2-(2-phenylpyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18137719
2-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 41077132
2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 51340058
N-cyclopentyl-2-[[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 46615258
2-(4-chlorophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 1352117
N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 41416275
2-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(3-sulfamoylphenyl)acetamide
CID 26671200
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 31828808
N-(2,5-diethoxyphenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 46672514
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]acetamide
CID 86959417
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 31129710

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide (CID 46647103) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide is CCOc1ccc(C2CCCN2CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide?
The InChIKey is CLLCFKFSSXCJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2/c1-2-29-16-8-5-14(6-9-16)19-4-3-11-27(19)13-20(28)26-18-10-7-15(22)12-17(18)21(23,24)25/h5-10,12,19H,2-4,11,13H2,1H3,(H,26,28).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide has a molecular weight of 426.87 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 46647103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).