(2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide

C28H44F3NO4 — CID 23244090

IUPAC(2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide
SMILESCCCCCCCCCCCCCC[C@@H]1OC[C@H](NC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C28H44F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(33)23(21-36-24)32-26(34)27(35-2,28(29,30)31)22-18-15-14-16-19-22/h14-16,18-19,23-25,33H,3-13,17,20-21H2,1-2H3,(H,32,34)/t23-,24-,25-,27-/m0/s1
InChIKeyNAGWTZSUASHSSM-XLXZRNDBSA-N
MW515.66 g/mol
LogP6.43
Rot. Bonds17

About (2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide

(2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide (PubChem CID 23244090) has the molecular formula C28H44F3NO4 and a molecular weight of 515.66 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide
PubChem CID23244090
Molecular FormulaC28H44F3NO4
Molecular Weight515.66 g/mol
Exact Mass515.32
IUPAC Name(2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide
SMILESCCCCCCCCCCCCCC[C@@H]1OC[C@H](NC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C28H44F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(33)23(21-36-24)32-26(34)27(35-2,28(29,30)31)22-18-15-14-16-19-22/h14-16,18-19,23-25,33H,3-13,17,20-21H2,1-2H3,(H,32,34)/t23-,24-,25-,27-/m0/s1
InChIKeyNAGWTZSUASHSSM-XLXZRNDBSA-N
XLogP6.43
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide 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

(2R,4R)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid
CID 122513297
methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate
CID 122533690
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
[(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10449413
[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42637940
(2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 10252194
[(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 56970325
(2S)-3,3,3-trifluoro-N-[(1R,2S)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methoxy-2-phenylpropanamide
CID 71283499
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101226327
[(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42637867

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide?
The IUPAC name of (2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide (CID 23244090) is (2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide.
What is the SMILES notation for (2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide?
The canonical SMILES for (2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide is CCCCCCCCCCCCCC[C@@H]1OC[C@H](NC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@@H]1O.
What is the InChIKey of (2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide?
The InChIKey is NAGWTZSUASHSSM-XLXZRNDBSA-N. The full InChI is InChI=1S/C28H44F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(33)23(21-36-24)32-26(34)27(35-2,28(29,30)31)22-18-15-14-16-19-22/h14-16,18-19,23-25,33H,3-13,17,20-21H2,1-2H3,(H,32,34)/t23-,24-,25-,27-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide?
(2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide has a molecular weight of 515.66 g/mol, XLogP of 6.43, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide is sourced from PubChem (CID 23244090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).