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

C23H30F2N2O2 — CID 52944055

IUPACN-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)(C)C)c1
InChIInChI=1S/C23H30F2N2O2/c1-15(28)27-21(11-17-9-19(24)12-20(25)10-17)22(29)14-26-13-16-6-5-7-18(8-16)23(2,3)4/h5-10,12,21-22,26,29H,11,13-14H2,1-4H3,(H,27,28)/t21-,22+/m0/s1
InChIKeyGUUXSDASFBPWFQ-FCHUYYIVSA-N
MW404.50 g/mol
LogP3.46
Rot. Bonds8

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

N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52944055) has the molecular formula C23H30F2N2O2 and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID52944055
Molecular FormulaC23H30F2N2O2
Molecular Weight404.50 g/mol
Exact Mass404.23
IUPAC NameN-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)(C)C)c1
InChIInChI=1S/C23H30F2N2O2/c1-15(28)27-21(11-17-9-19(24)12-20(25)10-17)22(29)14-26-13-16-6-5-7-18(8-16)23(2,3)4/h5-10,12,21-22,26,29H,11,13-14H2,1-4H3,(H,27,28)/t21-,22+/m0/s1
InChIKeyGUUXSDASFBPWFQ-FCHUYYIVSA-N
XLogP3.46
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52944055) is N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)(C)C)c1.
What is the InChIKey of N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is GUUXSDASFBPWFQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H30F2N2O2/c1-15(28)27-21(11-17-9-19(24)12-20(25)10-17)22(29)14-26-13-16-6-5-7-18(8-16)23(2,3)4/h5-10,12,21-22,26,29H,11,13-14H2,1-4H3,(H,27,28)/t21-,22+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 404.50 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52944055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).