2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde

C22H22F6N2O2 — CID 161121216

IUPAC2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde
SMILESO=C(Cc1ccccc1)NC[C@@H]1CCCN1c1ccc(C(F)(F)F)cc1.O=CC(F)(F)F
InChIInChI=1S/C20H21F3N2O.C2HF3O/c21-20(22,23)16-8-10-17(11-9-16)25-12-4-7-18(25)14-24-19(26)13-15-5-2-1-3-6-15;3-2(4,5)1-6/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,24,26);1H/t18-;/m0./s1
InChIKeyUKYZKRKAIZMDEO-FERBBOLQSA-N
MW460.42 g/mol
LogP4.78
Rot. Bonds5

About 2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde

2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde (PubChem CID 161121216) has the molecular formula C22H22F6N2O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde
PubChem CID161121216
Molecular FormulaC22H22F6N2O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde
SMILESO=C(Cc1ccccc1)NC[C@@H]1CCCN1c1ccc(C(F)(F)F)cc1.O=CC(F)(F)F
InChIInChI=1S/C20H21F3N2O.C2HF3O/c21-20(22,23)16-8-10-17(11-9-16)25-12-4-7-18(25)14-24-19(26)13-15-5-2-1-3-6-15;3-2(4,5)1-6/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,24,26);1H/t18-;/m0./s1
InChIKeyUKYZKRKAIZMDEO-FERBBOLQSA-N
XLogP4.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-[(1-phenylpyrrolidin-2-yl)methyl]acetamide
CID 90619739
N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-2-(trifluoromethyl)benzamide
CID 99883062
2-(2-chlorophenyl)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]acetamide
CID 99883040
2-naphthalen-1-yl-N-[(1-phenylpyrrolidin-2-yl)methyl]acetamide
CID 90619918
N-[[(2R)-1-phenylpyrrolidin-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 99883074
1-(2-phenylethyl)-3-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]urea
CID 99903541
2-ethoxy-N-[[(2R)-1-phenylpyrrolidin-2-yl]methyl]acetamide
CID 99903447
3-(2-bromophenyl)-N-[(1-phenylpyrrolidin-2-yl)methyl]propanamide
CID 72719282
3-(2-methylphenyl)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]propanamide
CID 99883089
N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]cyclobutanecarboxamide
CID 99903438
2-(1-adamantyl)-N-[(1-phenylpyrrolidin-2-yl)methyl]acetamide
CID 90619858
N-benzyl-1-(1-phenylpyrrolidin-2-yl)methanamine
CID 3072413

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde (CID 161121216) is 2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde is O=C(Cc1ccccc1)NC[C@@H]1CCCN1c1ccc(C(F)(F)F)cc1.O=CC(F)(F)F.
What is the InChIKey of 2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is UKYZKRKAIZMDEO-FERBBOLQSA-N. The full InChI is InChI=1S/C20H21F3N2O.C2HF3O/c21-20(22,23)16-8-10-17(11-9-16)25-12-4-7-18(25)14-24-19(26)13-15-5-2-1-3-6-15;3-2(4,5)1-6/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,24,26);1H/t18-;/m0./s1.
What are the key properties of 2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde?
2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 460.42 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]acetamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161121216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).