2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

C25H28FN3O4 — CID 46000357

IUPAC2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1cccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NCC3CCCO3)co2)c1
InChIInChI=1S/C25H28FN3O4/c1-31-21-5-2-4-19(12-21)15-29(14-18-7-9-20(26)10-8-18)16-24-28-23(17-33-24)25(30)27-13-22-6-3-11-32-22/h2,4-5,7-10,12,17,22H,3,6,11,13-16H2,1H3,(H,27,30)
InChIKeyMKBJQOGOULVTQQ-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.93
Rot. Bonds10

About 2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46000357) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID46000357
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1cccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NCC3CCCO3)co2)c1
InChIInChI=1S/C25H28FN3O4/c1-31-21-5-2-4-19(12-21)15-29(14-18-7-9-20(26)10-8-18)16-24-28-23(17-33-24)25(30)27-13-22-6-3-11-32-22/h2,4-5,7-10,12,17,22H,3,6,11,13-16H2,1H3,(H,27,30)
InChIKeyMKBJQOGOULVTQQ-UHFFFAOYSA-N
XLogP3.93
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide (CID 46000357) is 2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide is COc1cccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NCC3CCCO3)co2)c1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is MKBJQOGOULVTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-31-21-5-2-4-19(12-21)15-29(14-18-7-9-20(26)10-8-18)16-24-28-23(17-33-24)25(30)27-13-22-6-3-11-32-22/h2,4-5,7-10,12,17,22H,3,6,11,13-16H2,1H3,(H,27,30).
What are the key properties of 2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).