N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide

C30H32F2N2O5 — CID 57483633

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(OC)c3occc3c2OC)c1
InChIInChI=1S/C30H32F2N2O5/c1-4-18-6-5-7-19(10-18)16-33-17-26(35)25(13-20-11-21(31)14-22(32)12-20)34-30(36)24-15-27(37-2)29-23(8-9-39-29)28(24)38-3/h5-12,14-15,25-26,33,35H,4,13,16-17H2,1-3H3,(H,34,36)
InChIKeyQVYGNYUKUAOYNY-UHFFFAOYSA-N
MW538.59 g/mol
LogP4.78
Rot. Bonds12

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide (PubChem CID 57483633) has the molecular formula C30H32F2N2O5 and a molecular weight of 538.59 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide
PubChem CID57483633
Molecular FormulaC30H32F2N2O5
Molecular Weight538.59 g/mol
Exact Mass538.23
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(OC)c3occc3c2OC)c1
InChIInChI=1S/C30H32F2N2O5/c1-4-18-6-5-7-19(10-18)16-33-17-26(35)25(13-20-11-21(31)14-22(32)12-20)34-30(36)24-15-27(37-2)29-23(8-9-39-29)28(24)38-3/h5-12,14-15,25-26,33,35H,4,13,16-17H2,1-3H3,(H,34,36)
InChIKeyQVYGNYUKUAOYNY-UHFFFAOYSA-N
XLogP4.78
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methoxythiophene-3-carboxamide
CID 57451631
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677
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]quinoline-4-carboxamide
CID 21086970
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 57487592
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
CID 58802710
5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide
CID 58802380
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
CID 57451449
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]naphthalene-1-carboxamide
CID 69413922
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide (CID 57483633) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(OC)c3occc3c2OC)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide?
The InChIKey is QVYGNYUKUAOYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O5/c1-4-18-6-5-7-19(10-18)16-33-17-26(35)25(13-20-11-21(31)14-22(32)12-20)34-30(36)24-15-27(37-2)29-23(8-9-39-29)28(24)38-3/h5-12,14-15,25-26,33,35H,4,13,16-17H2,1-3H3,(H,34,36).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide has a molecular weight of 538.59 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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]-4,7-dimethoxy-1-benzofuran-5-carboxamide is sourced from PubChem (CID 57483633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).