N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide

C22H26F3N3O2 — CID 11258701

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide
SMILESCN(C(=O)CNc1ccc(C(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C22H26F3N3O2/c1-27(21(30)13-26-18-9-7-17(8-10-18)22(23,24)25)20(16-5-3-2-4-6-16)15-28-12-11-19(29)14-28/h2-10,19-20,26,29H,11-15H2,1H3/t19-,20+/m0/s1
InChIKeyQTPVIOYBCRKNIL-VQTJNVASSA-N
MW421.46 g/mol
LogP3.38
Rot. Bonds7

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide (PubChem CID 11258701) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide
PubChem CID11258701
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide
SMILESCN(C(=O)CNc1ccc(C(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C22H26F3N3O2/c1-27(21(30)13-26-18-9-7-17(8-10-18)22(23,24)25)20(16-5-3-2-4-6-16)15-28-12-11-19(29)14-28/h2-10,19-20,26,29H,11-15H2,1H3/t19-,20+/m0/s1
InChIKeyQTPVIOYBCRKNIL-VQTJNVASSA-N
XLogP3.38
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(2-(methylsulfonamidomethyl)phenylamino)acetamide
CID 11248182
N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(phenylamino)acetamide
CID 11256722
N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(methyl(phenyl)amino)acetamide
CID 11280087
2-((4-cyanophenyl)(methyl)amino)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylacetamide
CID 11280808
N1-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N1-methyl-N3-phenylmalonamide
CID 11372452
2-(3-cyanophenylamino)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylacetamide
CID 11428892
N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(4-nitrophenylamino)acetamide
CID 11429436
2-(4-cyanophenylamino)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylacetamide
CID 11463076
2-(2-cyanophenylamino)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylacetamide
CID 11485758
2-(Acetyl-phenyl-amino)-N-[(S)-2-((S)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-acetamide
CID 11188632
N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(3-(methylsulfonamidomethyl)phenylamino)acetamide
CID 11408550
N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(4-(methylsulfonamido)phenylamino)acetamide
CID 11430747

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide (CID 11258701) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide is CN(C(=O)CNc1ccc(C(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide?
The InChIKey is QTPVIOYBCRKNIL-VQTJNVASSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-27(21(30)13-26-18-9-7-17(8-10-18)22(23,24)25)20(16-5-3-2-4-6-16)15-28-12-11-19(29)14-28/h2-10,19-20,26,29H,11-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide has a molecular weight of 421.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 11258701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).