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

C28H31F2N3O3 — CID 58966755

IUPAC4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
SMILESCCc1cccc(CNC[C@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C28H31F2N3O3/c1-3-19-5-4-6-20(11-19)16-31-17-27(35)26(14-21-12-23(29)15-24(30)13-21)33-28(36)22-7-9-25(10-8-22)32-18(2)34/h4-13,15,26-27,31,35H,3,14,16-17H2,1-2H3,(H,32,34)(H,33,36)/t26?,27-/m0/s1
InChIKeyBILQKSXVYJRZMB-GEVKEYJPSA-N
MW495.57 g/mol
LogP3.98
Rot. Bonds11

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

4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide (PubChem CID 58966755) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is 4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
PubChem CID58966755
Molecular FormulaC28H31F2N3O3
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
SMILESCCc1cccc(CNC[C@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C28H31F2N3O3/c1-3-19-5-4-6-20(11-19)16-31-17-27(35)26(14-21-12-23(29)15-24(30)13-21)33-28(36)22-7-9-25(10-8-22)32-18(2)34/h4-13,15,26-27,31,35H,3,14,16-17H2,1-2H3,(H,32,34)(H,33,36)/t26?,27-/m0/s1
InChIKeyBILQKSXVYJRZMB-GEVKEYJPSA-N
XLogP3.98
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide
CID 58802380
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]-4-(methoxymethylsulfanyl)benzamide
CID 21085086
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 57487702
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]-4-(1,3-oxazol-2-yl)benzamide
CID 21086796
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]-2-hydroxy-4-(propanoylamino)benzamide
CID 57487711
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide
CID 21085093
4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 58966657

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The IUPAC name of 4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide (CID 58966755) is 4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide.
What is the SMILES notation for 4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The canonical SMILES for 4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide is CCc1cccc(CNC[C@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of 4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The InChIKey is BILQKSXVYJRZMB-GEVKEYJPSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c1-3-19-5-4-6-20(11-19)16-31-17-27(35)26(14-21-12-23(29)15-24(30)13-21)33-28(36)22-7-9-25(10-8-22)32-18(2)34/h4-13,15,26-27,31,35H,3,14,16-17H2,1-2H3,(H,32,34)(H,33,36)/t26?,27-/m0/s1.
What are the key properties of 4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide has a molecular weight of 495.57 g/mol, XLogP of 3.98, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide is sourced from PubChem (CID 58966755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).