4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide

C29H28F8N2O2 — CID 140553227

IUPAC4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide
SMILESCC(C)NC(C(N)=O)(C(C)(O)C(F)(F)F)[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F8N2O2/c1-17(2)39-27(24(38)40,25(3,41)29(35,36)37)26(16-18-7-5-4-6-8-18,19-9-11-22(30)12-10-19)20-13-21(28(32,33)34)15-23(31)14-20/h4-15,17,39,41H,16H2,1-3H3,(H2,38,40)/t25?,26-,27?/m1/s1
InChIKeyNSYKAHMPTHVAFL-WTGGTCQISA-N
MW588.54 g/mol
LogP6.05
Rot. Bonds9

About 4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide

4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide (PubChem CID 140553227) has the molecular formula C29H28F8N2O2 and a molecular weight of 588.54 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide
PubChem CID140553227
Molecular FormulaC29H28F8N2O2
Molecular Weight588.54 g/mol
Exact Mass588.20
IUPAC Name4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide
SMILESCC(C)NC(C(N)=O)(C(C)(O)C(F)(F)F)[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F8N2O2/c1-17(2)39-27(24(38)40,25(3,41)29(35,36)37)26(16-18-7-5-4-6-8-18,19-9-11-22(30)12-10-19)20-13-21(28(32,33)34)15-23(31)14-20/h4-15,17,39,41H,16H2,1-3H3,(H2,38,40)/t25?,26-,27?/m1/s1
InChIKeyNSYKAHMPTHVAFL-WTGGTCQISA-N
XLogP6.05
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide with MolForge

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Related Compounds

2,3-diphenyl-2-(propan-2-ylamino)propanamide
CID 60787356
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea
CID 58921184
1-fluoro-3-[1-(4-fluorophenyl)-1-isocyano-2-phenylethyl]-5-(trifluoromethyl)benzene;1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;hydrochloride
CID 160953164
ethyl 2-(3,5-difluorophenyl)-2-methyl-3-phenylpropanoate
CID 117048127
4-(4-fluorophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,2,3-trimethyl-5-phenylpentanamide
CID 151600918
N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]ethanimine
CID 143471976
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea
CID 59458354
3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 114834276
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene
CID 176962807
[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid
CID 87152367
2-methyl-2,3-diphenyl-N-propan-2-ylpropanamide
CID 110299373

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide?
The IUPAC name of 4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide (CID 140553227) is 4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide?
The canonical SMILES for 4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide is CC(C)NC(C(N)=O)(C(C)(O)C(F)(F)F)[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide?
The InChIKey is NSYKAHMPTHVAFL-WTGGTCQISA-N. The full InChI is InChI=1S/C29H28F8N2O2/c1-17(2)39-27(24(38)40,25(3,41)29(35,36)37)26(16-18-7-5-4-6-8-18,19-9-11-22(30)12-10-19)20-13-21(28(32,33)34)15-23(31)14-20/h4-15,17,39,41H,16H2,1-3H3,(H2,38,40)/t25?,26-,27?/m1/s1.
What are the key properties of 4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide?
4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide has a molecular weight of 588.54 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-hydroxy-3-methyl-2-(propan-2-ylamino)butanamide is sourced from PubChem (CID 140553227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).