N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide

C35H38F2N2O2 — CID 71168975

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide
SMILESCCc1cccc(CNC[C@@](C)(O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(C)c3ccccc3)c2)c1
InChIInChI=1S/C35H38F2N2O2/c1-4-25-10-8-11-26(16-25)22-38-23-35(3,41)33(19-27-17-31(36)21-32(37)18-27)39-34(40)30-15-9-14-29(20-30)24(2)28-12-6-5-7-13-28/h5-18,20-21,24,33,38,41H,4,19,22-23H2,1-3H3,(H,39,40)/t24?,33-,35+/m0/s1
InChIKeyFEYIHIRHZOCYCY-VMJHDBDGSA-N
MW556.70 g/mol
LogP6.56
Rot. Bonds12

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide (PubChem CID 71168975) has the molecular formula C35H38F2N2O2 and a molecular weight of 556.70 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide
PubChem CID71168975
Molecular FormulaC35H38F2N2O2
Molecular Weight556.70 g/mol
Exact Mass556.29
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide
SMILESCCc1cccc(CNC[C@@](C)(O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(C)c3ccccc3)c2)c1
InChIInChI=1S/C35H38F2N2O2/c1-4-25-10-8-11-26(16-25)22-38-23-35(3,41)33(19-27-17-31(36)21-32(37)18-27)39-34(40)30-15-9-14-29(20-30)24(2)28-12-6-5-7-13-28/h5-18,20-21,24,33,38,41H,4,19,22-23H2,1-3H3,(H,39,40)/t24?,33-,35+/m0/s1
InChIKeyFEYIHIRHZOCYCY-VMJHDBDGSA-N
XLogP6.56
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 21084890
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
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenylmethoxybenzamide
CID 68609672
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
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]pyridine-3-carboxamide
CID 21086260
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]-3-(pyridin-4-ylmethylsulfanyl)benzamide
CID 21086251
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-phenylpyridine-3-carboxamide
CID 70881611
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
CID 154066627
N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide
CID 142242234

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide (CID 71168975) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide is CCc1cccc(CNC[C@@](C)(O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(C)c3ccccc3)c2)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide?
The InChIKey is FEYIHIRHZOCYCY-VMJHDBDGSA-N. The full InChI is InChI=1S/C35H38F2N2O2/c1-4-25-10-8-11-26(16-25)22-38-23-35(3,41)33(19-27-17-31(36)21-32(37)18-27)39-34(40)30-15-9-14-29(20-30)24(2)28-12-6-5-7-13-28/h5-18,20-21,24,33,38,41H,4,19,22-23H2,1-3H3,(H,39,40)/t24?,33-,35+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide has a molecular weight of 556.70 g/mol, XLogP of 6.56, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide is sourced from PubChem (CID 71168975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).