[1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C26H27ClFN3O4 — CID 91174205

IUPAC[1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OC1(C(N)=O)CCC(c2cccc(F)c2)(N(C)C)CC1
InChIInChI=1S/C26H27ClFN3O4/c1-16-21(22(30-35-16)19-9-4-5-10-20(19)27)23(32)34-26(24(29)33)13-11-25(12-14-26,31(2)3)17-7-6-8-18(28)15-17/h4-10,15H,11-14H2,1-3H3,(H2,29,33)
InChIKeyTZNBEVPQFLGTRZ-UHFFFAOYSA-N
MW499.97 g/mol
LogP4.85
Rot. Bonds6

About [1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 91174205) has the molecular formula C26H27ClFN3O4 and a molecular weight of 499.97 g/mol. Its IUPAC name is [1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID91174205
Molecular FormulaC26H27ClFN3O4
Molecular Weight499.97 g/mol
Exact Mass499.17
IUPAC Name[1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OC1(C(N)=O)CCC(c2cccc(F)c2)(N(C)C)CC1
InChIInChI=1S/C26H27ClFN3O4/c1-16-21(22(30-35-16)19-9-4-5-10-20(19)27)23(32)34-26(24(29)33)13-11-25(12-14-26,31(2)3)17-7-6-8-18(28)15-17/h4-10,15H,11-14H2,1-3H3,(H2,29,33)
InChIKeyTZNBEVPQFLGTRZ-UHFFFAOYSA-N
XLogP4.85
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 91174205) is [1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)OC1(C(N)=O)CCC(c2cccc(F)c2)(N(C)C)CC1.
What is the InChIKey of [1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is TZNBEVPQFLGTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O4/c1-16-21(22(30-35-16)19-9-4-5-10-20(19)27)23(32)34-26(24(29)33)13-11-25(12-14-26,31(2)3)17-7-6-8-18(28)15-17/h4-10,15H,11-14H2,1-3H3,(H2,29,33).
What are the key properties of [1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 499.97 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 91174205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).