N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide

C17H18F3N3O2 — CID 66561874

IUPACN-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide
SMILESN#C[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)13-7-5-12(6-8-13)16(25)22-9-1-4-15(24)23-10-2-3-14(23)11-21/h5-8,14H,1-4,9-10H2,(H,22,25)/t14-/m0/s1
InChIKeyKWGXYCJEZYYYBT-AWEZNQCLSA-N
MW353.34 g/mol
LogP2.73
Rot. Bonds5

About N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide

N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide (PubChem CID 66561874) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide
PubChem CID66561874
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC NameN-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide
SMILESN#C[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)13-7-5-12(6-8-13)16(25)22-9-1-4-15(24)23-10-2-3-14(23)11-21/h5-8,14H,1-4,9-10H2,(H,22,25)/t14-/m0/s1
InChIKeyKWGXYCJEZYYYBT-AWEZNQCLSA-N
XLogP2.73
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide (CID 66561874) is N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide is N#C[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide?
The InChIKey is KWGXYCJEZYYYBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)13-7-5-12(6-8-13)16(25)22-9-1-4-15(24)23-10-2-3-14(23)11-21/h5-8,14H,1-4,9-10H2,(H,22,25)/t14-/m0/s1.
What are the key properties of N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide?
N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide has a molecular weight of 353.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 66561874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).