N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide

C29H28FN3O5 — CID 23818982

IUPACN-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(CCN(Cc2cc(C(=O)NCc3ccc(F)cc3)no2)C(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C29H28FN3O5/c1-36-24-12-8-20(9-13-24)14-15-33(29(35)22-4-3-5-25(16-22)37-2)19-26-17-27(32-38-26)28(34)31-18-21-6-10-23(30)11-7-21/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,31,34)
InChIKeyXVNBVRRMFXFTHM-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.65
Rot. Bonds11

About N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide

N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 23818982) has the molecular formula C29H28FN3O5 and a molecular weight of 517.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide
PubChem CID23818982
Molecular FormulaC29H28FN3O5
Molecular Weight517.56 g/mol
Exact Mass517.20
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(CCN(Cc2cc(C(=O)NCc3ccc(F)cc3)no2)C(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C29H28FN3O5/c1-36-24-12-8-20(9-13-24)14-15-33(29(35)22-4-3-5-25(16-22)37-2)19-26-17-27(32-38-26)28(34)31-18-21-6-10-23(30)11-7-21/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,31,34)
InChIKeyXVNBVRRMFXFTHM-UHFFFAOYSA-N
XLogP4.65
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(4-methoxyphenyl)ethyl-(pyridine-3-carbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23904943
N-[(4-fluorophenyl)methyl]-5-[[2-(4-methoxyphenyl)ethyl-(3-methylbutyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23989425
5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23820515
5-[[1,3-benzodioxole-5-carbonyl(2-phenylethyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23885444
5-[[butyl-(3,4-dimethoxybenzoyl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23761441
N-(cyclopropylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(pyridine-3-carbonyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23963547
N-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-methoxyphenyl)ethyl-(4-methylbenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23736850
5-[[cyclopentyl-(3-methoxybenzoyl)amino]methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 23933174
N-[(4-fluorophenyl)methyl]-5-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23760815
5-[[1,3-benzodioxole-5-carbonyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 45274081
5-[[benzoyl(butan-2-yl)amino]methyl]-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23963752
5-[[butan-2-yl(3-phenylpropanoyl)amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 23936297

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide (CID 23818982) is N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide is COc1ccc(CCN(Cc2cc(C(=O)NCc3ccc(F)cc3)no2)C(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is XVNBVRRMFXFTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5/c1-36-24-12-8-20(9-13-24)14-15-33(29(35)22-4-3-5-25(16-22)37-2)19-26-17-27(32-38-26)28(34)31-18-21-6-10-23(30)11-7-21/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,31,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 517.56 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[[(3-methoxybenzoyl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23818982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).