(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol

C21H26F2N2O — CID 143107577

IUPAC(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol
SMILESCCc1cccc(C2(NC[C@@H](O)C(N)Cc3cc(F)cc(F)c3)CC2)c1
InChIInChI=1S/C21H26F2N2O/c1-2-14-4-3-5-16(8-14)21(6-7-21)25-13-20(26)19(24)11-15-9-17(22)12-18(23)10-15/h3-5,8-10,12,19-20,25-26H,2,6-7,11,13,24H2,1H3/t19?,20-/m1/s1
InChIKeyWROBFEBFPSXVRV-GFOWMXPYSA-N
MW360.45 g/mol
LogP3.04
Rot. Bonds8

About (2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol

(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol (PubChem CID 143107577) has the molecular formula C21H26F2N2O and a molecular weight of 360.45 g/mol. Its IUPAC name is (2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol
PubChem CID143107577
Molecular FormulaC21H26F2N2O
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol
SMILESCCc1cccc(C2(NC[C@@H](O)C(N)Cc3cc(F)cc(F)c3)CC2)c1
InChIInChI=1S/C21H26F2N2O/c1-2-14-4-3-5-16(8-14)21(6-7-21)25-13-20(26)19(24)11-15-9-17(22)12-18(23)10-15/h3-5,8-10,12,19-20,25-26H,2,6-7,11,13,24H2,1H3/t19?,20-/m1/s1
InChIKeyWROBFEBFPSXVRV-GFOWMXPYSA-N
XLogP3.04
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide
CID 157146687
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]butanediamide
CID 21085256
tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 69420935
(2R,3S)-3-amino-4-phenyl-1-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-ol
CID 67218554
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
CID 158024965
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methylphenyl)cyclopropyl]amino]butan-2-yl] carbamate
CID 68611292
3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 158686958
3-[[butyl(methyl)amino]methyl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-5-methylbenzamide;hydrochloride
CID 57487560
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide
CID 68611358
(2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 58591522
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol?
The IUPAC name of (2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol (CID 143107577) is (2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol.
What is the SMILES notation for (2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol?
The canonical SMILES for (2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol is CCc1cccc(C2(NC[C@@H](O)C(N)Cc3cc(F)cc(F)c3)CC2)c1.
What is the InChIKey of (2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol?
The InChIKey is WROBFEBFPSXVRV-GFOWMXPYSA-N. The full InChI is InChI=1S/C21H26F2N2O/c1-2-14-4-3-5-16(8-14)21(6-7-21)25-13-20(26)19(24)11-15-9-17(22)12-18(23)10-15/h3-5,8-10,12,19-20,25-26H,2,6-7,11,13,24H2,1H3/t19?,20-/m1/s1.
What are the key properties of (2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol?
(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol has a molecular weight of 360.45 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol is sourced from PubChem (CID 143107577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).