[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate

C16H15F3N2O3 — CID 97055873

IUPAC[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCc1ccccc1[C@@H](OC(=O)c1cc(C(N)=O)cn1C)C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c1-9-5-3-4-6-11(9)13(16(17,18)19)24-15(23)12-7-10(14(20)22)8-21(12)2/h3-8,13H,1-2H3,(H2,20,22)/t13-/m1/s1
InChIKeyCERIEZCBGORPBN-CYBMUJFWSA-N
MW340.30 g/mol
LogP2.89
Rot. Bonds4

About [(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate

[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate (PubChem CID 97055873) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
PubChem CID97055873
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCc1ccccc1[C@@H](OC(=O)c1cc(C(N)=O)cn1C)C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c1-9-5-3-4-6-11(9)13(16(17,18)19)24-15(23)12-7-10(14(20)22)8-21(12)2/h3-8,13H,1-2H3,(H2,20,22)/t13-/m1/s1
InChIKeyCERIEZCBGORPBN-CYBMUJFWSA-N
XLogP2.89
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of [(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate (CID 97055873) is [(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate is Cc1ccccc1[C@@H](OC(=O)c1cc(C(N)=O)cn1C)C(F)(F)F.
What is the InChIKey of [(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The InChIKey is CERIEZCBGORPBN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-9-5-3-4-6-11(9)13(16(17,18)19)24-15(23)12-7-10(14(20)22)8-21(12)2/h3-8,13H,1-2H3,(H2,20,22)/t13-/m1/s1.
What are the key properties of [(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate?
[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate has a molecular weight of 340.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 97055873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).