4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

C17H19F3N2O3 — CID 14674735

IUPAC4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESO=C[C@@H]1CCCN1C(=O)CCC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)13-5-3-12(4-6-13)10-21-15(24)7-8-16(25)22-9-1-2-14(22)11-23/h3-6,11,14H,1-2,7-10H2,(H,21,24)/t14-/m0/s1
InChIKeyRPALTNBJVBVSNK-AWEZNQCLSA-N
MW356.34 g/mol
LogP2.29
Rot. Bonds6

About 4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 14674735) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID14674735
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESO=C[C@@H]1CCCN1C(=O)CCC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)13-5-3-12(4-6-13)10-21-15(24)7-8-16(25)22-9-1-2-14(22)11-23/h3-6,11,14H,1-2,7-10H2,(H,21,24)/t14-/m0/s1
InChIKeyRPALTNBJVBVSNK-AWEZNQCLSA-N
XLogP2.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 14674735) is 4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is O=C[C@@H]1CCCN1C(=O)CCC(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is RPALTNBJVBVSNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c18-17(19,20)13-5-3-12(4-6-13)10-21-15(24)7-8-16(25)22-9-1-2-14(22)11-23/h3-6,11,14H,1-2,7-10H2,(H,21,24)/t14-/m0/s1.
What are the key properties of 4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 356.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 14674735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).