[3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate

C25H22Cl2FN3O5 — CID 91392629

IUPAC[3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate
SMILESNC(=O)C1(OC(=O)c2c(-c3c(F)cccc3Cl)noc2Cl)CCCC(CNC(=O)c2ccccc2)C1
InChIInChI=1S/C25H22Cl2FN3O5/c26-16-9-4-10-17(28)18(16)20-19(21(27)36-31-20)23(33)35-25(24(29)34)11-5-6-14(12-25)13-30-22(32)15-7-2-1-3-8-15/h1-4,7-10,14H,5-6,11-13H2,(H2,29,34)(H,30,32)
InChIKeyQYIORDNHSTWDRR-UHFFFAOYSA-N
MW534.37 g/mol
LogP4.79
Rot. Bonds7

About [3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate

[3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 91392629) has the molecular formula C25H22Cl2FN3O5 and a molecular weight of 534.37 g/mol. Its IUPAC name is [3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID91392629
Molecular FormulaC25H22Cl2FN3O5
Molecular Weight534.37 g/mol
Exact Mass533.09
IUPAC Name[3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate
SMILESNC(=O)C1(OC(=O)c2c(-c3c(F)cccc3Cl)noc2Cl)CCCC(CNC(=O)c2ccccc2)C1
InChIInChI=1S/C25H22Cl2FN3O5/c26-16-9-4-10-17(28)18(16)20-19(21(27)36-31-20)23(33)35-25(24(29)34)11-5-6-14(12-25)13-30-22(32)15-7-2-1-3-8-15/h1-4,7-10,14H,5-6,11-13H2,(H2,29,34)(H,30,32)
InChIKeyQYIORDNHSTWDRR-UHFFFAOYSA-N
XLogP4.79
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.37
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of [3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate (CID 91392629) is [3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for [3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate is NC(=O)C1(OC(=O)c2c(-c3c(F)cccc3Cl)noc2Cl)CCCC(CNC(=O)c2ccccc2)C1.
What is the InChIKey of [3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is QYIORDNHSTWDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN3O5/c26-16-9-4-10-17(28)18(16)20-19(21(27)36-31-20)23(33)35-25(24(29)34)11-5-6-14(12-25)13-30-22(32)15-7-2-1-3-8-15/h1-4,7-10,14H,5-6,11-13H2,(H2,29,34)(H,30,32).
What are the key properties of [3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate?
[3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 534.37 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzamidomethyl)-1-carbamoylcyclohexyl] 5-chloro-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 91392629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).