4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide

C34H42FN3O4 — CID 24830733

IUPAC4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide
SMILESCCC(CC)C(=O)N(Cc1ccc(C(=O)NCc2ccccc2F)cc1)C1CCN(Cc2ccc(OC)c(O)c2)CC1
InChIInChI=1S/C34H42FN3O4/c1-4-26(5-2)34(41)38(29-16-18-37(19-17-29)22-25-12-15-32(42-3)31(39)20-25)23-24-10-13-27(14-11-24)33(40)36-21-28-8-6-7-9-30(28)35/h6-15,20,26,29,39H,4-5,16-19,21-23H2,1-3H3,(H,36,40)
InChIKeyJYBXQZALRQVMJE-UHFFFAOYSA-N
MW575.73 g/mol
LogP5.90
Rot. Bonds12

About 4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide

4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide (PubChem CID 24830733) has the molecular formula C34H42FN3O4 and a molecular weight of 575.73 g/mol. Its IUPAC name is 4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide
PubChem CID24830733
Molecular FormulaC34H42FN3O4
Molecular Weight575.73 g/mol
Exact Mass575.32
IUPAC Name4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide
SMILESCCC(CC)C(=O)N(Cc1ccc(C(=O)NCc2ccccc2F)cc1)C1CCN(Cc2ccc(OC)c(O)c2)CC1
InChIInChI=1S/C34H42FN3O4/c1-4-26(5-2)34(41)38(29-16-18-37(19-17-29)22-25-12-15-32(42-3)31(39)20-25)23-24-10-13-27(14-11-24)33(40)36-21-28-8-6-7-9-30(28)35/h6-15,20,26,29,39H,4-5,16-19,21-23H2,1-3H3,(H,36,40)
InChIKeyJYBXQZALRQVMJE-UHFFFAOYSA-N
XLogP5.90
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzamide
CID 69243181
N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide
CID 69243088
4-[[[1-[(4-bromophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 69241884
4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69242418
4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69243203
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 27514924
N-(4-ethylphenyl)-N-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylpropanamide
CID 42858416
3-[(4-benzylpiperidin-1-yl)methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 42850898
4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69240318
N-[(2-fluorophenyl)methyl]-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46157742
4-ethoxy-3-methoxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9143127
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-[[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]furan-2-carboxamide
CID 90829529

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide (CID 24830733) is 4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide is CCC(CC)C(=O)N(Cc1ccc(C(=O)NCc2ccccc2F)cc1)C1CCN(Cc2ccc(OC)c(O)c2)CC1.
What is the InChIKey of 4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide?
The InChIKey is JYBXQZALRQVMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN3O4/c1-4-26(5-2)34(41)38(29-16-18-37(19-17-29)22-25-12-15-32(42-3)31(39)20-25)23-24-10-13-27(14-11-24)33(40)36-21-28-8-6-7-9-30(28)35/h6-15,20,26,29,39H,4-5,16-19,21-23H2,1-3H3,(H,36,40).
What are the key properties of 4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide?
4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide has a molecular weight of 575.73 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 24830733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).