3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide

C26H29F3N4O4 — CID 176686602

IUPAC3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide
SMILESCOc1ccc(CNC(=O)C(c2cn(C)cn2)N(CCC(F)(F)F)C(=O)CCc2ccc(O)cc2)cc1
InChIInChI=1S/C26H29F3N4O4/c1-32-16-22(31-17-32)24(25(36)30-15-19-5-10-21(37-2)11-6-19)33(14-13-26(27,28)29)23(35)12-7-18-3-8-20(34)9-4-18/h3-6,8-11,16-17,24,34H,7,12-15H2,1-2H3,(H,30,36)
InChIKeyJCFYBDCLWOFBLF-UHFFFAOYSA-N
MW518.54 g/mol
LogP3.91
Rot. Bonds11

About 3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide

3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide (PubChem CID 176686602) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide
PubChem CID176686602
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Name3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide
SMILESCOc1ccc(CNC(=O)C(c2cn(C)cn2)N(CCC(F)(F)F)C(=O)CCc2ccc(O)cc2)cc1
InChIInChI=1S/C26H29F3N4O4/c1-32-16-22(31-17-32)24(25(36)30-15-19-5-10-21(37-2)11-6-19)33(14-13-26(27,28)29)23(35)12-7-18-3-8-20(34)9-4-18/h3-6,8-11,16-17,24,34H,7,12-15H2,1-2H3,(H,30,36)
InChIKeyJCFYBDCLWOFBLF-UHFFFAOYSA-N
XLogP3.91
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide
CID 176687306
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-3-(4-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 176686326
N-[2-[(4-chlorophenyl)methylamino]-1-(1-methylpyrazol-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
CID 176687209
N-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 115577590
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214141
N-[2-(benzylamino)-1-(6-methoxy-2-pyridinyl)-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide;ethane
CID 176686663
N-ethyl-3-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 78858628
N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-butylpentanamide
CID 163134565
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
[4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate
CID 176687317
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 1439182

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide?
The IUPAC name of 3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide (CID 176686602) is 3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide.
What is the SMILES notation for 3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide?
The canonical SMILES for 3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide is COc1ccc(CNC(=O)C(c2cn(C)cn2)N(CCC(F)(F)F)C(=O)CCc2ccc(O)cc2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide?
The InChIKey is JCFYBDCLWOFBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-32-16-22(31-17-32)24(25(36)30-15-19-5-10-21(37-2)11-6-19)33(14-13-26(27,28)29)23(35)12-7-18-3-8-20(34)9-4-18/h3-6,8-11,16-17,24,34H,7,12-15H2,1-2H3,(H,30,36).
What are the key properties of 3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide?
3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide has a molecular weight of 518.54 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-N-[2-[(4-methoxyphenyl)methylamino]-1-(1-methylimidazol-4-yl)-2-oxoethyl]-N-(3,3,3-trifluoropropyl)propanamide is sourced from PubChem (CID 176686602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).