(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide

C22H27F3N2O2 — CID 69255614

IUPAC(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2CCO)cc1)C(F)(F)F)C(N)=O
InChIInChI=1S/C22H27F3N2O2/c1-14(2)13-19(21(26)29)27-20(22(23,24)25)17-9-7-16(8-10-17)18-6-4-3-5-15(18)11-12-28/h3-10,14,19-20,27-28H,11-13H2,1-2H3,(H2,26,29)/t19-,20-/m0/s1
InChIKeyBCPLYIBDKPLWMR-PMACEKPBSA-N
MW408.46 g/mol
LogP3.98
Rot. Bonds9

About (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide

(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide (PubChem CID 69255614) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide
PubChem CID69255614
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2CCO)cc1)C(F)(F)F)C(N)=O
InChIInChI=1S/C22H27F3N2O2/c1-14(2)13-19(21(26)29)27-20(22(23,24)25)17-9-7-16(8-10-17)18-6-4-3-5-15(18)11-12-28/h3-10,14,19-20,27-28H,11-13H2,1-2H3,(H2,26,29)/t19-,20-/m0/s1
InChIKeyBCPLYIBDKPLWMR-PMACEKPBSA-N
XLogP3.98
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide with MolForge

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Related Compounds

4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2S)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;(3Z)-hexa-1,3,5-triene
CID 143398504
(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
CID 70317414
methyl 4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(2-hydroxyphenyl)phenyl]ethyl]amino]pentanoate
CID 166677304
4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate
CID 58176166
(2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
4-[2-(2-hydroxyethyl)phenyl]benzoic acid
CID 175206383
methanesulfonic acid;2-(2-phenylphenyl)ethanol
CID 87871544
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methylpropanoyl)phenyl]ethyl]amino]pentanamide
CID 87345360
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dimethoxyphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 10195359
methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate
CID 87345858
(2S)-4-methyl-2-[(2-oxo-1-phenylethyl)amino]pentanamide
CID 141316274

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide (CID 69255614) is (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2CCO)cc1)C(F)(F)F)C(N)=O.
What is the InChIKey of (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide?
The InChIKey is BCPLYIBDKPLWMR-PMACEKPBSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-14(2)13-19(21(26)29)27-20(22(23,24)25)17-9-7-16(8-10-17)18-6-4-3-5-15(18)11-12-28/h3-10,14,19-20,27-28H,11-13H2,1-2H3,(H2,26,29)/t19-,20-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide?
(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide has a molecular weight of 408.46 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[2-(2-hydroxyethyl)phenyl]phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 69255614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).