3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide

C32H30F2N2O4 — CID 21085714

IUPAC3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
SMILESCOc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)c3ccccc3)c2)c1
InChIInChI=1S/C32H30F2N2O4/c1-40-28-12-5-7-21(15-28)19-35-20-30(37)29(16-22-13-26(33)18-27(34)14-22)36-32(39)25-11-6-10-24(17-25)31(38)23-8-3-2-4-9-23/h2-15,17-18,29-30,35,37H,16,19-20H2,1H3,(H,36,39)
InChIKeyGCSOVOUAIDOSFM-UHFFFAOYSA-N
MW544.60 g/mol
LogP4.70
Rot. Bonds12

About 3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide

3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide (PubChem CID 21085714) has the molecular formula C32H30F2N2O4 and a molecular weight of 544.60 g/mol. Its IUPAC name is 3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
PubChem CID21085714
Molecular FormulaC32H30F2N2O4
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Name3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
SMILESCOc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)c3ccccc3)c2)c1
InChIInChI=1S/C32H30F2N2O4/c1-40-28-12-5-7-21(15-28)19-35-20-30(37)29(16-22-13-26(33)18-27(34)14-22)36-32(39)25-11-6-10-24(17-25)31(38)23-8-3-2-4-9-23/h2-15,17-18,29-30,35,37H,16,19-20H2,1H3,(H,36,39)
InChIKeyGCSOVOUAIDOSFM-UHFFFAOYSA-N
XLogP4.70
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide
CID 68609709
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide
CID 68609417
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]naphthalene-1-carboxamide
CID 69413922
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 45271469
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenylmethoxybenzamide
CID 68609672
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide
CID 21086343
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[hydroxy-(2-methylphenyl)methyl]-5-methylbenzamide
CID 21084999
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(C-methyl-N-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide
CID 91318432
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-hydroxy-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68833276
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide?
The IUPAC name of 3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide (CID 21085714) is 3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide?
The canonical SMILES for 3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide is COc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)c3ccccc3)c2)c1.
What is the InChIKey of 3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide?
The InChIKey is GCSOVOUAIDOSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N2O4/c1-40-28-12-5-7-21(15-28)19-35-20-30(37)29(16-22-13-26(33)18-27(34)14-22)36-32(39)25-11-6-10-24(17-25)31(38)23-8-3-2-4-9-23/h2-15,17-18,29-30,35,37H,16,19-20H2,1H3,(H,36,39).
What are the key properties of 3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide?
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide has a molecular weight of 544.60 g/mol, XLogP of 4.70, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 21085714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).