(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

C58H76F10N4O5 — CID 158024965

IUPAC(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
SMILESCC(C)(C)Cc1cccc(C2(NC[C@@H](O)[C@@H](N)Cc3cc(F)cc(F)c3)CCCCC2)c1.CC(C)(C)Cc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37F5N2O2.C27H38F2N2O.C2HF3O2/c1-27(2,3)17-19-8-7-9-21(12-19)28(10-5-4-6-11-28)35-18-25(37)24(36-26(38)29(32,33)34)15-20-13-22(30)16-23(31)14-20;1-26(2,3)17-19-8-7-9-21(12-19)27(10-5-4-6-11-27)31-18-25(32)24(30)15-20-13-22(28)16-23(29)14-20;3-2(4,5)1(6)7/h7-9,12-14,16,24-25,35,37H,4-6,10-11,15,17-18H2,1-3H3,(H,36,38);7-9,12-14,16,24-25,31-32H,4-6,10-11,15,17-18,30H2,1-3H3;(H,6,7)/t2*24-,25+;/m00./s1
InChIKeyMHWTZPPEPWQCKH-DINRYHRHSA-N
MW1099.25 g/mol
LogP11.82
Rot. Bonds17

About (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

(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 (PubChem CID 158024965) has the molecular formula C58H76F10N4O5 and a molecular weight of 1099.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158024965
Molecular FormulaC58H76F10N4O5
Molecular Weight1099.25 g/mol
Exact Mass1098.57
IUPAC Name(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
SMILESCC(C)(C)Cc1cccc(C2(NC[C@@H](O)[C@@H](N)Cc3cc(F)cc(F)c3)CCCCC2)c1.CC(C)(C)Cc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37F5N2O2.C27H38F2N2O.C2HF3O2/c1-27(2,3)17-19-8-7-9-21(12-19)28(10-5-4-6-11-28)35-18-25(37)24(36-26(38)29(32,33)34)15-20-13-22(30)16-23(31)14-20;1-26(2,3)17-19-8-7-9-21(12-19)27(10-5-4-6-11-27)31-18-25(32)24(30)15-20-13-22(28)16-23(29)14-20;3-2(4,5)1(6)7/h7-9,12-14,16,24-25,35,37H,4-6,10-11,15,17-18H2,1-3H3,(H,36,38);7-9,12-14,16,24-25,31-32H,4-6,10-11,15,17-18,30H2,1-3H3;(H,6,7)/t2*24-,25+;/m00./s1
InChIKeyMHWTZPPEPWQCKH-DINRYHRHSA-N
XLogP11.82
TPSA156.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.25
LogP ≤ 511.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58591536
(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol
CID 143107577
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
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
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
azane;6-[[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-6-oxohexanoic acid;N'-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]hexanediamide
CID 159399947
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide
CID 11238574
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302
[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
CID 70332629
ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate
CID 11308535
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)Cc1cccc(C2(NC[C@@H](O)[C@@H](N)Cc3cc(F)cc(F)c3)CCCCC2)c1.CC(C)(C)Cc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)CCCCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is MHWTZPPEPWQCKH-DINRYHRHSA-N. The full InChI is InChI=1S/C29H37F5N2O2.C27H38F2N2O.C2HF3O2/c1-27(2,3)17-19-8-7-9-21(12-19)28(10-5-4-6-11-28)35-18-25(37)24(36-26(38)29(32,33)34)15-20-13-22(30)16-23(31)14-20;1-26(2,3)17-19-8-7-9-21(12-19)27(10-5-4-6-11-27)31-18-25(32)24(30)15-20-13-22(28)16-23(29)14-20;3-2(4,5)1(6)7/h7-9,12-14,16,24-25,35,37H,4-6,10-11,15,17-18H2,1-3H3,(H,36,38);7-9,12-14,16,24-25,31-32H,4-6,10-11,15,17-18,30H2,1-3H3;(H,6,7)/t2*24-,25+;/m00./s1.
What are the key properties of (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?
(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 has a molecular weight of 1099.25 g/mol, XLogP of 11.82, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158024965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).