(3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide

C15H19F3N3O2+ — CID 9304819

IUPAC(3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide
SMILESC[C@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C15H18F3N3O2/c1-8(21-6-2-3-9(7-21)14(19)22)15(23)20-11-5-4-10(16)12(17)13(11)18/h4-5,8-9H,2-3,6-7H2,1H3,(H2,19,22)(H,20,23)/p+1/t8-,9+/m1/s1
InChIKeyZHHWIQYBAKBOLU-BDAKNGLRSA-O
MW330.33 g/mol
LogP0.21
Rot. Bonds4

About (3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide

(3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide (PubChem CID 9304819) has the molecular formula C15H19F3N3O2+ and a molecular weight of 330.33 g/mol. Its IUPAC name is (3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide
PubChem CID9304819
Molecular FormulaC15H19F3N3O2+
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC Name(3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide
SMILESC[C@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C15H18F3N3O2/c1-8(21-6-2-3-9(7-21)14(19)22)15(23)20-11-5-4-10(16)12(17)13(11)18/h4-5,8-9H,2-3,6-7H2,1H3,(H2,19,22)(H,20,23)/p+1/t8-,9+/m1/s1
InChIKeyZHHWIQYBAKBOLU-BDAKNGLRSA-O
XLogP0.21
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375
(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304837
(3S)-1-[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304736
(3S)-1-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304733
ethyl (3S)-1-[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444708
(3S)-1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304786
(3S)-1-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 8543235
(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2467491
(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2442918
(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259548
(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide (CID 9304819) is (3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide is C[C@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide?
The InChIKey is ZHHWIQYBAKBOLU-BDAKNGLRSA-O. The full InChI is InChI=1S/C15H18F3N3O2/c1-8(21-6-2-3-9(7-21)14(19)22)15(23)20-11-5-4-10(16)12(17)13(11)18/h4-5,8-9H,2-3,6-7H2,1H3,(H2,19,22)(H,20,23)/p+1/t8-,9+/m1/s1.
What are the key properties of (3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide?
(3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide has a molecular weight of 330.33 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9304819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).