(3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide

C16H15F5N2O3S — CID 97073729

IUPAC(3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc([C@](O)(CC(=O)NC[C@H](O)c2ccc(F)c(F)c2)C(F)(F)F)n1
InChIInChI=1S/C16H15F5N2O3S/c1-8-7-27-14(23-8)15(26,16(19,20)21)5-13(25)22-6-12(24)9-2-3-10(17)11(18)4-9/h2-4,7,12,24,26H,5-6H2,1H3,(H,22,25)/t12-,15+/m0/s1
InChIKeyLJIFZQUUXDREDB-SWLSCSKDSA-N
MW410.36 g/mol
LogP2.72
Rot. Bonds6

About (3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide

(3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 97073729) has the molecular formula C16H15F5N2O3S and a molecular weight of 410.36 g/mol. Its IUPAC name is (3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID97073729
Molecular FormulaC16H15F5N2O3S
Molecular Weight410.36 g/mol
Exact Mass410.07
IUPAC Name(3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc([C@](O)(CC(=O)NC[C@H](O)c2ccc(F)c(F)c2)C(F)(F)F)n1
InChIInChI=1S/C16H15F5N2O3S/c1-8-7-27-14(23-8)15(26,16(19,20)21)5-13(25)22-6-12(24)9-2-3-10(17)11(18)4-9/h2-4,7,12,24,26H,5-6H2,1H3,(H,22,25)/t12-,15+/m0/s1
InChIKeyLJIFZQUUXDREDB-SWLSCSKDSA-N
XLogP2.72
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide with MolForge

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Related Compounds

1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94029483
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 95148779
N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47801579
4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119171134
3-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119221645
N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47801553
2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119199847
4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-phenylmethoxybutanamide
CID 51128862
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 95761924
4,4,4-trifluoro-3-hydroxy-N-(2-hydroxy-4-methylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47840722
4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 47802762
methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate
CID 95784954

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of (3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide (CID 97073729) is (3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide is Cc1csc([C@](O)(CC(=O)NC[C@H](O)c2ccc(F)c(F)c2)C(F)(F)F)n1.
What is the InChIKey of (3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is LJIFZQUUXDREDB-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H15F5N2O3S/c1-8-7-27-14(23-8)15(26,16(19,20)21)5-13(25)22-6-12(24)9-2-3-10(17)11(18)4-9/h2-4,7,12,24,26H,5-6H2,1H3,(H,22,25)/t12-,15+/m0/s1.
What are the key properties of (3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
(3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 410.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 97073729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).