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

C30H31F2N3O3 — CID 68610439

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3nc(C)co3)c2)c1
InChIInChI=1S/C30H31F2N3O3/c1-3-20-6-4-7-21(10-20)16-33-17-28(36)27(13-22-11-25(31)15-26(32)12-22)35-29(37)23-8-5-9-24(14-23)30-34-19(2)18-38-30/h4-12,14-15,18,27-28,33,36H,3,13,16-17H2,1-2H3,(H,35,37)/t27-,28-/m0/s1
InChIKeyLLPNYZUNJPGABA-NSOVKSMOSA-N
MW519.59 g/mol
LogP4.98
Rot. Bonds11

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide (PubChem CID 68610439) has the molecular formula C30H31F2N3O3 and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide
PubChem CID68610439
Molecular FormulaC30H31F2N3O3
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3nc(C)co3)c2)c1
InChIInChI=1S/C30H31F2N3O3/c1-3-20-6-4-7-21(10-20)16-33-17-28(36)27(13-22-11-25(31)15-26(32)12-22)35-29(37)23-8-5-9-24(14-23)30-34-19(2)18-38-30/h4-12,14-15,18,27-28,33,36H,3,13,16-17H2,1-2H3,(H,35,37)/t27-,28-/m0/s1
InChIKeyLLPNYZUNJPGABA-NSOVKSMOSA-N
XLogP4.98
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide (CID 68610439) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3nc(C)co3)c2)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide?
The InChIKey is LLPNYZUNJPGABA-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H31F2N3O3/c1-3-20-6-4-7-21(10-20)16-33-17-28(36)27(13-22-11-25(31)15-26(32)12-22)35-29(37)23-8-5-9-24(14-23)30-34-19(2)18-38-30/h4-12,14-15,18,27-28,33,36H,3,13,16-17H2,1-2H3,(H,35,37)/t27-,28-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide has a molecular weight of 519.59 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-methyl-1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 68610439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).