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

C28H32F2N2O5 — CID 58966677

IUPACN-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
SMILESCCc1cccc(CNC[C@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(OC)c(O)c(OC)c2)c1
InChIInChI=1S/C28H32F2N2O5/c1-4-17-6-5-7-18(8-17)15-31-16-24(33)23(11-19-9-21(29)14-22(30)10-19)32-28(35)20-12-25(36-2)27(34)26(13-20)37-3/h5-10,12-14,23-24,31,33-34H,4,11,15-16H2,1-3H3,(H,32,35)/t23?,24-/m0/s1
InChIKeyUTCDNFPPBOWYST-CGAIIQECSA-N
MW514.57 g/mol
LogP3.74
Rot. Bonds12

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

N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide (PubChem CID 58966677) has the molecular formula C28H32F2N2O5 and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
PubChem CID58966677
Molecular FormulaC28H32F2N2O5
Molecular Weight514.57 g/mol
Exact Mass514.23
IUPAC NameN-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
SMILESCCc1cccc(CNC[C@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(OC)c(O)c(OC)c2)c1
InChIInChI=1S/C28H32F2N2O5/c1-4-17-6-5-7-18(8-17)15-31-16-24(33)23(11-19-9-21(29)14-22(30)10-19)32-28(35)20-12-25(36-2)27(34)26(13-20)37-3/h5-10,12-14,23-24,31,33-34H,4,11,15-16H2,1-3H3,(H,32,35)/t23?,24-/m0/s1
InChIKeyUTCDNFPPBOWYST-CGAIIQECSA-N
XLogP3.74
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methoxythiophene-3-carboxamide
CID 57451631
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
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]-3-phenylmethoxybenzamide
CID 68609672
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 57487592
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-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;hydrochloride
CID 21086680
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[[2-methoxyethyl(methyl)amino]methyl]-5-methylbenzamide;dihydrochloride
CID 68610692
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide
CID 57483633
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide?
The IUPAC name of N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide (CID 58966677) is N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide is CCc1cccc(CNC[C@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(OC)c(O)c(OC)c2)c1.
What is the InChIKey of N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide?
The InChIKey is UTCDNFPPBOWYST-CGAIIQECSA-N. The full InChI is InChI=1S/C28H32F2N2O5/c1-4-17-6-5-7-18(8-17)15-31-16-24(33)23(11-19-9-21(29)14-22(30)10-19)32-28(35)20-12-25(36-2)27(34)26(13-20)37-3/h5-10,12-14,23-24,31,33-34H,4,11,15-16H2,1-3H3,(H,32,35)/t23?,24-/m0/s1.
What are the key properties of N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide?
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide has a molecular weight of 514.57 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide is sourced from PubChem (CID 58966677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).