[(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate

C21H23F3N2O3 — CID 67218104

IUPAC[(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate
SMILESNC(=O)O[C@@H](Cc1ccccc1)[C@@H](O)CNC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)16-8-4-7-15(12-16)20(9-10-20)26-13-17(27)18(29-19(25)28)11-14-5-2-1-3-6-14/h1-8,12,17-18,26-27H,9-11,13H2,(H2,25,28)/t17-,18-/m0/s1
InChIKeySIIATPOOWPVYKF-ROUUACIJSA-N
MW408.42 g/mol
LogP3.35
Rot. Bonds8

About [(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate

[(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate (PubChem CID 67218104) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate
PubChem CID67218104
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name[(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate
SMILESNC(=O)O[C@@H](Cc1ccccc1)[C@@H](O)CNC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)16-8-4-7-15(12-16)20(9-10-20)26-13-17(27)18(29-19(25)28)11-14-5-2-1-3-6-14/h1-8,12,17-18,26-27H,9-11,13H2,(H2,25,28)/t17-,18-/m0/s1
InChIKeySIIATPOOWPVYKF-ROUUACIJSA-N
XLogP3.35
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate?
The IUPAC name of [(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate (CID 67218104) is [(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate.
What is the SMILES notation for [(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate?
The canonical SMILES for [(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate is NC(=O)O[C@@H](Cc1ccccc1)[C@@H](O)CNC1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate?
The InChIKey is SIIATPOOWPVYKF-ROUUACIJSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c22-21(23,24)16-8-4-7-15(12-16)20(9-10-20)26-13-17(27)18(29-19(25)28)11-14-5-2-1-3-6-14/h1-8,12,17-18,26-27H,9-11,13H2,(H2,25,28)/t17-,18-/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate?
[(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate has a molecular weight of 408.42 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate is sourced from PubChem (CID 67218104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).