N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide

C23H29F3N2O4 — CID 87704063

IUPACN-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(CCCCOc2ccc(C(O)C(C)(N)CNC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H29F3N2O4/c1-22(27,15-28-21(30)23(24,25)26)20(29)17-8-12-19(13-9-17)32-14-4-3-5-16-6-10-18(31-2)11-7-16/h6-13,20,29H,3-5,14-15,27H2,1-2H3,(H,28,30)
InChIKeyLOPYKQUNLGAZTC-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.53
Rot. Bonds11

About N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide

N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 87704063) has the molecular formula C23H29F3N2O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide
PubChem CID87704063
Molecular FormulaC23H29F3N2O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC NameN-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(CCCCOc2ccc(C(O)C(C)(N)CNC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H29F3N2O4/c1-22(27,15-28-21(30)23(24,25)26)20(29)17-8-12-19(13-9-17)32-14-4-3-5-16-6-10-18(31-2)11-7-16/h6-13,20,29H,3-5,14-15,27H2,1-2H3,(H,28,30)
InChIKeyLOPYKQUNLGAZTC-UHFFFAOYSA-N
XLogP3.53
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-hydroxy-N-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropanamide
CID 11639348
N-(2-amino-2-methylpropyl)-4-(4-methoxyphenoxy)butanamide
CID 119625857
(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutan-1-ol
CID 59655604
N-[2-(4-methoxyphenoxy)ethyl]-2,2-dimethylpropanamide
CID 94421928
methyl 2-amino-6-[4-(2-hydroxyethyl)phenoxy]-2-methylhexanoate
CID 107709921
N-[2-[4-(aminomethyl)phenoxy]ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 156792793
2,2,2-trifluoro-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 62733543
(2S)-2-amino-N-[3-(4-methoxyphenoxy)propyl]-3,3-dimethylbutanamide;hydrochloride
CID 119747949
methyl 5-[4-(4-aminobutoxy)phenyl]-2-hydroxypentanoate
CID 162757829
2,2,3,3-tetrafluoro-N,N'-bis[2-(4-methoxyphenyl)ethyl]butanediamide
CID 2933838
N-[2-[3,5-bis[(4-methoxyphenyl)methoxy]phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 53465746
2-amino-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 119299625

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide (CID 87704063) is N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide is COc1ccc(CCCCOc2ccc(C(O)C(C)(N)CNC(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
The InChIKey is LOPYKQUNLGAZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O4/c1-22(27,15-28-21(30)23(24,25)26)20(29)17-8-12-19(13-9-17)32-14-4-3-5-16-6-10-18(31-2)11-7-16/h6-13,20,29H,3-5,14-15,27H2,1-2H3,(H,28,30).
What are the key properties of N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 454.49 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-hydroxy-3-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87704063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).