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

C25H34F2N2O2 — CID 52944685

IUPACN-[(2S,3R)-4-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(C)(C)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C25H34F2N2O2/c1-16(30)29-22(12-17-10-20(26)14-21(27)11-17)23(31)15-28-25(5,6)19-9-7-8-18(13-19)24(2,3)4/h7-11,13-14,22-23,28,31H,12,15H2,1-6H3,(H,29,30)/t22-,23+/m0/s1
InChIKeyLDGMEHDJYJLXOB-XZOQPEGZSA-N
MW432.56 g/mol
LogP4.20
Rot. Bonds8

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

N-[(2S,3R)-4-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52944685) has the molecular formula C25H34F2N2O2 and a molecular weight of 432.56 g/mol. Its IUPAC name is N-[(2S,3R)-4-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID52944685
Molecular FormulaC25H34F2N2O2
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC NameN-[(2S,3R)-4-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(C)(C)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C25H34F2N2O2/c1-16(30)29-22(12-17-10-20(26)14-21(27)11-17)23(31)15-28-25(5,6)19-9-7-8-18(13-19)24(2,3)4/h7-11,13-14,22-23,28,31H,12,15H2,1-6H3,(H,29,30)/t22-,23+/m0/s1
InChIKeyLDGMEHDJYJLXOB-XZOQPEGZSA-N
XLogP4.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.20
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-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52944685) is N-[(2S,3R)-4-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(C)(C)c1cccc(C(C)(C)C)c1.
What is the InChIKey of N-[(2S,3R)-4-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is LDGMEHDJYJLXOB-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H34F2N2O2/c1-16(30)29-22(12-17-10-20(26)14-21(27)11-17)23(31)15-28-25(5,6)19-9-7-8-18(13-19)24(2,3)4/h7-11,13-14,22-23,28,31H,12,15H2,1-6H3,(H,29,30)/t22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 432.56 g/mol, XLogP of 4.20, 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-[2-(3-tert-butylphenyl)propan-2-ylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52944685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).