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

C25H31F3N2O3 — CID 86644019

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F3N2O3/c1-23(2,3)33-22(32)30-20(14-17-8-5-4-6-9-17)21(31)16-29-24(12-13-24)18-10-7-11-19(15-18)25(26,27)28/h4-11,15,20-21,29,31H,12-14,16H2,1-3H3,(H,30,32)/t20-,21+/m0/s1
InChIKeyLVFGXUDJBFBMHS-LEWJYISDSA-N
MW464.53 g/mol
LogP4.78
Rot. Bonds8

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

tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate (PubChem CID 86644019) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
PubChem CID86644019
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F3N2O3/c1-23(2,3)33-22(32)30-20(14-17-8-5-4-6-9-17)21(31)16-29-24(12-13-24)18-10-7-11-19(15-18)25(26,27)28/h4-11,15,20-21,29,31H,12-14,16H2,1-3H3,(H,30,32)/t20-,21+/m0/s1
InChIKeyLVFGXUDJBFBMHS-LEWJYISDSA-N
XLogP4.78
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91254054
(2R,3S)-3-amino-4-phenyl-1-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-ol
CID 67218554
tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358
tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 67218797
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 155136889
[(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate
CID 67218104
tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate
CID 68698097
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide
CID 160967111
tert-butyl N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91564469
(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 22874299
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 19037424
methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
CID 11432747

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate (CID 86644019) is tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate?
The InChIKey is LVFGXUDJBFBMHS-LEWJYISDSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-23(2,3)33-22(32)30-20(14-17-8-5-4-6-9-17)21(31)16-29-24(12-13-24)18-10-7-11-19(15-18)25(26,27)28/h4-11,15,20-21,29,31H,12-14,16H2,1-3H3,(H,30,32)/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate has a molecular weight of 464.53 g/mol, XLogP of 4.78, 8 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-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 86644019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).