N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide

C28H28F2N2O3 — CID 76545026

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C28H28F2N2O3/c1-2-18-6-5-7-19(10-18)16-31-17-25(33)24(13-20-11-22(29)15-23(30)12-20)32-28(34)27-14-21-8-3-4-9-26(21)35-27/h3-12,14-15,24-25,31,33H,2,13,16-17H2,1H3,(H,32,34)
InChIKeyGNHVARZHHXVDGH-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.77
Rot. Bonds10

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 76545026) has the molecular formula C28H28F2N2O3 and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID76545026
Molecular FormulaC28H28F2N2O3
Molecular Weight478.54 g/mol
Exact Mass478.21
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C28H28F2N2O3/c1-2-18-6-5-7-19(10-18)16-31-17-25(33)24(13-20-11-22(29)15-23(30)12-20)32-28(34)27-14-21-8-3-4-9-26(21)35-27/h3-12,14-15,24-25,31,33H,2,13,16-17H2,1H3,(H,32,34)
InChIKeyGNHVARZHHXVDGH-UHFFFAOYSA-N
XLogP4.77
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 21085962
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide
CID 10228452
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-4-carboxamide
CID 58802824
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide
CID 21086972
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
CID 57451449
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]-2-(ethylsulfonylamino)-1,3-oxazole-4-carboxamide
CID 21086576
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide
CID 69412536
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-4-methyl-1,3-oxazole-2-carboxamide
CID 21086873

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide (CID 76545026) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is GNHVARZHHXVDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O3/c1-2-18-6-5-7-19(10-18)16-31-17-25(33)24(13-20-11-22(29)15-23(30)12-20)32-28(34)27-14-21-8-3-4-9-26(21)35-27/h3-12,14-15,24-25,31,33H,2,13,16-17H2,1H3,(H,32,34).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 76545026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).