5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide

C31H45F3N4O5 — CID 152657229

IUPAC5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)C1=CC(C(N)=O)=CC(C[C@@H](O)[C@@H](N)Cc2cccc(OC(F)(F)F)c2)(C(=O)NCCC(C)C)C1
InChIInChI=1S/C31H45F3N4O5/c1-5-12-38(13-6-2)28(41)23-16-22(27(36)40)17-30(18-23,29(42)37-11-10-20(3)4)19-26(39)25(35)15-21-8-7-9-24(14-21)43-31(32,33)34/h7-9,14,16-17,20,25-26,39H,5-6,10-13,15,18-19,35H2,1-4H3,(H2,36,40)(H,37,42)/t25-,26+,30?/m0/s1
InChIKeyZITVEKGKLTYEJA-RSWNPTKKSA-N
MW610.72 g/mol
LogP3.75
Rot. Bonds16

About 5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide

5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide (PubChem CID 152657229) has the molecular formula C31H45F3N4O5 and a molecular weight of 610.72 g/mol. Its IUPAC name is 5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
PubChem CID152657229
Molecular FormulaC31H45F3N4O5
Molecular Weight610.72 g/mol
Exact Mass610.33
IUPAC Name5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)C1=CC(C(N)=O)=CC(C[C@@H](O)[C@@H](N)Cc2cccc(OC(F)(F)F)c2)(C(=O)NCCC(C)C)C1
InChIInChI=1S/C31H45F3N4O5/c1-5-12-38(13-6-2)28(41)23-16-22(27(36)40)17-30(18-23,29(42)37-11-10-20(3)4)19-26(39)25(35)15-21-8-7-9-24(14-21)43-31(32,33)34/h7-9,14,16-17,20,25-26,39H,5-6,10-13,15,18-19,35H2,1-4H3,(H2,36,40)(H,37,42)/t25-,26+,30?/m0/s1
InChIKeyZITVEKGKLTYEJA-RSWNPTKKSA-N
XLogP3.75
TPSA147.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.72
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2R,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 158540154
5-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 159644858
5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 157152100
5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 151684242
2-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 66848411
3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide
CID 68608107
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
ethane;1-[3-(trifluoromethoxy)phenyl]pentan-2-ol
CID 143267662
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47201851
1-[(2S,3R)-1-(3-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 70145622
N-(3-methylbutyl)-2-[3-(trifluoromethoxy)anilino]acetamide
CID 61062823
N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide
CID 69323426

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide?
The IUPAC name of 5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide (CID 152657229) is 5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide.
What is the SMILES notation for 5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide?
The canonical SMILES for 5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)C1=CC(C(N)=O)=CC(C[C@@H](O)[C@@H](N)Cc2cccc(OC(F)(F)F)c2)(C(=O)NCCC(C)C)C1.
What is the InChIKey of 5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide?
The InChIKey is ZITVEKGKLTYEJA-RSWNPTKKSA-N. The full InChI is InChI=1S/C31H45F3N4O5/c1-5-12-38(13-6-2)28(41)23-16-22(27(36)40)17-30(18-23,29(42)37-11-10-20(3)4)19-26(39)25(35)15-21-8-7-9-24(14-21)43-31(32,33)34/h7-9,14,16-17,20,25-26,39H,5-6,10-13,15,18-19,35H2,1-4H3,(H2,36,40)(H,37,42)/t25-,26+,30?/m0/s1.
What are the key properties of 5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide?
5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide has a molecular weight of 610.72 g/mol, XLogP of 3.75, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-N-(3-methylbutyl)-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide is sourced from PubChem (CID 152657229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).