2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide

C29H33F2N3O4 — CID 21086585

IUPAC2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)N(C(=O)C(C)O)c2ccccc2C(N)=O)c1
InChIInChI=1S/C29H33F2N3O4/c1-3-19-7-6-8-20(11-19)16-33-17-27(36)26(14-21-12-22(30)15-23(31)13-21)34(29(38)18(2)35)25-10-5-4-9-24(25)28(32)37/h4-13,15,18,26-27,33,35-36H,3,14,16-17H2,1-2H3,(H2,32,37)
InChIKeyHWKXIRWOZBCBPC-UHFFFAOYSA-N
MW525.60 g/mol
LogP3.10
Rot. Bonds12

About 2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide

2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide (PubChem CID 21086585) has the molecular formula C29H33F2N3O4 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide.

Molecular Properties

Compound Name2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide
PubChem CID21086585
Molecular FormulaC29H33F2N3O4
Molecular Weight525.60 g/mol
Exact Mass525.24
IUPAC Name2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)N(C(=O)C(C)O)c2ccccc2C(N)=O)c1
InChIInChI=1S/C29H33F2N3O4/c1-3-19-7-6-8-20(11-19)16-33-17-27(36)26(14-21-12-22(30)15-23(31)13-21)34(29(38)18(2)35)25-10-5-4-9-24(25)28(32)37/h4-13,15,18,26-27,33,35-36H,3,14,16-17H2,1-2H3,(H2,32,37)
InChIKeyHWKXIRWOZBCBPC-UHFFFAOYSA-N
XLogP3.10
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide
CID 57487529
2-amino-N-(benzylcarbamoyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 69419361
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
2-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N'-phenylbutanediamide
CID 69420986
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate
CID 58966635
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenylmethoxybenzamide
CID 68609672
3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide
CID 70011418
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide
CID 10228452

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide?
The IUPAC name of 2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide (CID 21086585) is 2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide.
What is the SMILES notation for 2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide?
The canonical SMILES for 2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)N(C(=O)C(C)O)c2ccccc2C(N)=O)c1.
What is the InChIKey of 2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide?
The InChIKey is HWKXIRWOZBCBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O4/c1-3-19-7-6-8-20(11-19)16-33-17-27(36)26(14-21-12-22(30)15-23(31)13-21)34(29(38)18(2)35)25-10-5-4-9-24(25)28(32)37/h4-13,15,18,26-27,33,35-36H,3,14,16-17H2,1-2H3,(H2,32,37).
What are the key properties of 2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide?
2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide has a molecular weight of 525.60 g/mol, XLogP of 3.10, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-(2-hydroxypropanoyl)amino]benzamide is sourced from PubChem (CID 21086585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).