(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide

C22H23F3N2O — CID 139945871

IUPAC(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide
SMILESO=C(C/C=C/c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)19-10-4-8-17(14-19)9-5-11-21(28)26-20-12-13-27(16-20)15-18-6-2-1-3-7-18/h1-10,14,20H,11-13,15-16H2,(H,26,28)/b9-5+/t20-/m1/s1
InChIKeyGBKYACMWTOLBSR-MVHVFESUSA-N
MW388.43 g/mol
LogP4.50
Rot. Bonds6

About (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide

(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide (PubChem CID 139945871) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide.

Molecular Properties

Compound Name(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide
PubChem CID139945871
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide
SMILESO=C(C/C=C/c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)19-10-4-8-17(14-19)9-5-11-21(28)26-20-12-13-27(16-20)15-18-6-2-1-3-7-18/h1-10,14,20H,11-13,15-16H2,(H,26,28)/b9-5+/t20-/m1/s1
InChIKeyGBKYACMWTOLBSR-MVHVFESUSA-N
XLogP4.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide
CID 68884586
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-phenylbutanamide
CID 51947538
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 25494326
N-(1-benzylpyrrolidin-3-yl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 17419748
N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 508741
N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethylsulfanyl)acetamide
CID 55945248
(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 56569607
2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 96547753

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide?
The IUPAC name of (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide (CID 139945871) is (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide.
What is the SMILES notation for (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide?
The canonical SMILES for (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide is O=C(C/C=C/c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide?
The InChIKey is GBKYACMWTOLBSR-MVHVFESUSA-N. The full InChI is InChI=1S/C22H23F3N2O/c23-22(24,25)19-10-4-8-17(14-19)9-5-11-21(28)26-20-12-13-27(16-20)15-18-6-2-1-3-7-18/h1-10,14,20H,11-13,15-16H2,(H,26,28)/b9-5+/t20-/m1/s1.
What are the key properties of (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide?
(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide has a molecular weight of 388.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]but-3-enamide is sourced from PubChem (CID 139945871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).