N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride

C32H42ClF2N3O3 — CID 21086680

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(CN(C)CCOC)c2)c1.Cl
InChIInChI=1S/C32H41F2N3O3.ClH/c1-5-23-7-6-8-24(13-23)19-35-20-31(38)30(17-25-15-28(33)18-29(34)16-25)36-32(39)27-12-22(2)11-26(14-27)21-37(3)9-10-40-4;/h6-8,11-16,18,30-31,35,38H,5,9-10,17,19-21H2,1-4H3,(H,36,39);1H/t30-,31+;/m0./s1
InChIKeyZCNMUQMLMVVBID-LBYXUWKHSA-N
MW590.16 g/mol
LogP4.83
Rot. Bonds15

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride (PubChem CID 21086680) has the molecular formula C32H42ClF2N3O3 and a molecular weight of 590.16 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride
PubChem CID21086680
Molecular FormulaC32H42ClF2N3O3
Molecular Weight590.16 g/mol
Exact Mass589.29
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(CN(C)CCOC)c2)c1.Cl
InChIInChI=1S/C32H41F2N3O3.ClH/c1-5-23-7-6-8-24(13-23)19-35-20-31(38)30(17-25-15-28(33)18-29(34)16-25)36-32(39)27-12-22(2)11-26(14-27)21-37(3)9-10-40-4;/h6-8,11-16,18,30-31,35,38H,5,9-10,17,19-21H2,1-4H3,(H,36,39);1H/t30-,31+;/m0./s1
InChIKeyZCNMUQMLMVVBID-LBYXUWKHSA-N
XLogP4.83
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.16
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;dihydrochloride
CID 68610692
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841
3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide
CID 21084915
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methylbenzamide;dihydrochloride
CID 57487357
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide
CID 162152677
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methoxymethylsulfanyl)benzamide
CID 21085086
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
3-[[butyl(methyl)amino]methyl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-5-methylbenzamide;hydrochloride
CID 57487560
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride (CID 21086680) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(CN(C)CCOC)c2)c1.Cl.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride?
The InChIKey is ZCNMUQMLMVVBID-LBYXUWKHSA-N. The full InChI is InChI=1S/C32H41F2N3O3.ClH/c1-5-23-7-6-8-24(13-23)19-35-20-31(38)30(17-25-15-28(33)18-29(34)16-25)36-32(39)27-12-22(2)11-26(14-27)21-37(3)9-10-40-4;/h6-8,11-16,18,30-31,35,38H,5,9-10,17,19-21H2,1-4H3,(H,36,39);1H/t30-,31+;/m0./s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride has a molecular weight of 590.16 g/mol, XLogP of 4.83, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride is sourced from PubChem (CID 21086680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).