benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane

C34H37F4N3O6 — CID 144949508

IUPACbenzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane
SMILESCC.Cc1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1CN.O=CNC(C(=O)OCc1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C16H18F2N2O3.C16H13F2NO3.C2H6/c1-9-14(7-19)22-15(20-9)11-4-5-12(23-16(17)18)13(6-11)21-8-10-2-3-10;17-12-6-7-13(14(18)8-12)15(19-10-20)16(21)22-9-11-4-2-1-3-5-11;1-2/h4-6,10,16H,2-3,7-8,19H2,1H3;1-8,10,15H,9H2,(H,19,20);1-2H3
InChIKeyJFBRWIMPGOCIOI-UHFFFAOYSA-N
MW659.68 g/mol
LogP7.02
Rot. Bonds13

About benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane

benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane (PubChem CID 144949508) has the molecular formula C34H37F4N3O6 and a molecular weight of 659.68 g/mol. Its IUPAC name is benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane.

Molecular Properties

Compound Namebenzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane
PubChem CID144949508
Molecular FormulaC34H37F4N3O6
Molecular Weight659.68 g/mol
Exact Mass659.26
IUPAC Namebenzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane
SMILESCC.Cc1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1CN.O=CNC(C(=O)OCc1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C16H18F2N2O3.C16H13F2NO3.C2H6/c1-9-14(7-19)22-15(20-9)11-4-5-12(23-16(17)18)13(6-11)21-8-10-2-3-10;17-12-6-7-13(14(18)8-12)15(19-10-20)16(21)22-9-11-4-2-1-3-5-11;1-2/h4-6,10,16H,2-3,7-8,19H2,1H3;1-8,10,15H,9H2,(H,19,20);1-2H3
InChIKeyJFBRWIMPGOCIOI-UHFFFAOYSA-N
XLogP7.02
TPSA125.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.68
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane?
The IUPAC name of benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane (CID 144949508) is benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane.
What is the SMILES notation for benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane?
The canonical SMILES for benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane is CC.Cc1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1CN.O=CNC(C(=O)OCc1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane?
The InChIKey is JFBRWIMPGOCIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3.C16H13F2NO3.C2H6/c1-9-14(7-19)22-15(20-9)11-4-5-12(23-16(17)18)13(6-11)21-8-10-2-3-10;17-12-6-7-13(14(18)8-12)15(19-10-20)16(21)22-9-11-4-2-1-3-5-11;1-2/h4-6,10,16H,2-3,7-8,19H2,1H3;1-8,10,15H,9H2,(H,19,20);1-2H3.
What are the key properties of benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane?
benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane has a molecular weight of 659.68 g/mol, XLogP of 7.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate;[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]methanamine;ethane is sourced from PubChem (CID 144949508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).