N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C23H30F2N2O3 — CID 68667775

IUPACN-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C23H30F2N2O3/c1-14(28)27-20(9-15-7-18(24)11-19(25)8-15)22(30)13-26-12-16-10-17(23(2,3)4)5-6-21(16)29/h5-8,10-11,20,22,26,29-30H,9,12-13H2,1-4H3,(H,27,28)/t20-,22+/m0/s1
InChIKeyLRFQHUOCLISSRZ-RBBKRZOGSA-N
MW420.50 g/mol
LogP3.17
Rot. Bonds8

About N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 68667775) has the molecular formula C23H30F2N2O3 and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID68667775
Molecular FormulaC23H30F2N2O3
Molecular Weight420.50 g/mol
Exact Mass420.22
IUPAC NameN-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C23H30F2N2O3/c1-14(28)27-20(9-15-7-18(24)11-19(25)8-15)22(30)13-26-12-16-10-17(23(2,3)4)5-6-21(16)29/h5-8,10-11,20,22,26,29-30H,9,12-13H2,1-4H3,(H,27,28)/t20-,22+/m0/s1
InChIKeyLRFQHUOCLISSRZ-RBBKRZOGSA-N
XLogP3.17
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 68667775) is N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cc(C(C)(C)C)ccc1O.
What is the InChIKey of N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is LRFQHUOCLISSRZ-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H30F2N2O3/c1-14(28)27-20(9-15-7-18(24)11-19(25)8-15)22(30)13-26-12-16-10-17(23(2,3)4)5-6-21(16)29/h5-8,10-11,20,22,26,29-30H,9,12-13H2,1-4H3,(H,27,28)/t20-,22+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 420.50 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68667775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).