N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide

C28H32F2N2O2 — CID 159245492

IUPACN-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C28H32F2N2O2/c1-4-20-6-5-7-21(11-20)16-31-17-27(33)26(14-22-12-24(29)15-25(30)13-22)32-28(34)23-9-18(2)8-19(3)10-23/h5-13,15,26-27,31,33H,4,14,16-17H2,1-3H3,(H,32,34)/t26-,27+/m1/s1
InChIKeyKUPYZEZJLYHPJG-SXOMAYOGSA-N
MW466.57 g/mol
LogP4.64
Rot. Bonds10

About N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide (PubChem CID 159245492) has the molecular formula C28H32F2N2O2 and a molecular weight of 466.57 g/mol. Its IUPAC name is N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
PubChem CID159245492
Molecular FormulaC28H32F2N2O2
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC NameN-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C28H32F2N2O2/c1-4-20-6-5-7-21(11-20)16-31-17-27(33)26(14-22-12-24(29)15-25(30)13-22)32-28(34)23-9-18(2)8-19(3)10-23/h5-13,15,26-27,31,33H,4,14,16-17H2,1-3H3,(H,32,34)/t26-,27+/m1/s1
InChIKeyKUPYZEZJLYHPJG-SXOMAYOGSA-N
XLogP4.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
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
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-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-hydroxypiperidine-1-carbonyl)-5-methylbenzamide
CID 21086717
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
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
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide (CID 159245492) is N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide is CCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C)c2)c1.
What is the InChIKey of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide?
The InChIKey is KUPYZEZJLYHPJG-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H32F2N2O2/c1-4-20-6-5-7-21(11-20)16-31-17-27(33)26(14-22-12-24(29)15-25(30)13-22)32-28(34)23-9-18(2)8-19(3)10-23/h5-13,15,26-27,31,33H,4,14,16-17H2,1-3H3,(H,32,34)/t26-,27+/m1/s1.
What are the key properties of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide?
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide has a molecular weight of 466.57 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide is sourced from PubChem (CID 159245492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).