[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate

C31H26FN5O4 — CID 58032278

IUPAC[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate
SMILESCc1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)OC=O)nc2)cc1
InChIInChI=1S/C31H26FN5O4/c1-19-3-8-22(9-4-19)24-12-14-27(33-17-24)34-31(39)35-28(40-18-38)16-21-7-13-25(26(32)15-21)29-36-30(41-37-29)23-10-5-20(2)6-11-23/h3-15,17-18,28H,16H2,1-2H3,(H2,33,34,35,39)
InChIKeyRSXWHVGKVLSZBY-UHFFFAOYSA-N
MW551.58 g/mol
LogP6.08
Rot. Bonds9

About [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate

[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate (PubChem CID 58032278) has the molecular formula C31H26FN5O4 and a molecular weight of 551.58 g/mol. Its IUPAC name is [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate.

Molecular Properties

Compound Name[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate
PubChem CID58032278
Molecular FormulaC31H26FN5O4
Molecular Weight551.58 g/mol
Exact Mass551.20
IUPAC Name[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate
SMILESCc1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)OC=O)nc2)cc1
InChIInChI=1S/C31H26FN5O4/c1-19-3-8-22(9-4-19)24-12-14-27(33-17-24)34-31(39)35-28(40-18-38)16-21-7-13-25(26(32)15-21)29-36-30(41-37-29)23-10-5-20(2)6-11-23/h3-15,17-18,28H,16H2,1-2H3,(H2,33,34,35,39)
InChIKeyRSXWHVGKVLSZBY-UHFFFAOYSA-N
XLogP6.08
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.58
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate?
The IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate (CID 58032278) is [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate.
What is the SMILES notation for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate?
The canonical SMILES for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate is Cc1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3)OC=O)nc2)cc1.
What is the InChIKey of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate?
The InChIKey is RSXWHVGKVLSZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O4/c1-19-3-8-22(9-4-19)24-12-14-27(33-17-24)34-31(39)35-28(40-18-38)16-21-7-13-25(26(32)15-21)29-36-30(41-37-29)23-10-5-20(2)6-11-23/h3-15,17-18,28H,16H2,1-2H3,(H2,33,34,35,39).
What are the key properties of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate?
[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate has a molecular weight of 551.58 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)-2-pyridinyl]carbamoylamino]ethyl] formate is sourced from PubChem (CID 58032278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).