tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate

C24H31F3N2O3 — CID 69424280

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)[C@H](O)CNCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H31F3N2O3/c1-23(2,3)32-22(31)29-20(15-17-8-5-4-6-9-17)21(30)16-28-13-12-18-10-7-11-19(14-18)24(25,26)27/h4-11,14,20-21,28,30H,12-13,15-16H2,1-3H3,(H,29,31)/t20?,21-/m1/s1
InChIKeySXTVEDIYJXHTML-BPGUCPLFSA-N
MW452.52 g/mol
LogP4.33
Rot. Bonds9

About tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate (PubChem CID 69424280) has the molecular formula C24H31F3N2O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate
PubChem CID69424280
Molecular FormulaC24H31F3N2O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)[C@H](O)CNCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H31F3N2O3/c1-23(2,3)32-22(31)29-20(15-17-8-5-4-6-9-17)21(30)16-28-13-12-18-10-7-11-19(14-18)24(25,26)27/h4-11,14,20-21,28,30H,12-13,15-16H2,1-3H3,(H,29,31)/t20?,21-/m1/s1
InChIKeySXTVEDIYJXHTML-BPGUCPLFSA-N
XLogP4.33
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate (CID 69424280) is tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)[C@H](O)CNCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate?
The InChIKey is SXTVEDIYJXHTML-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H31F3N2O3/c1-23(2,3)32-22(31)29-20(15-17-8-5-4-6-9-17)21(30)16-28-13-12-18-10-7-11-19(14-18)24(25,26)27/h4-11,14,20-21,28,30H,12-13,15-16H2,1-3H3,(H,29,31)/t20?,21-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate has a molecular weight of 452.52 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]carbamate is sourced from PubChem (CID 69424280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).