N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

C16H16F3N3O2 — CID 46662250

IUPACN-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(N)=O)c2)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H16F3N3O2/c1-9-6-13(10(2)22(9)8-16(17,18)19)15(24)21-12-5-3-4-11(7-12)14(20)23/h3-7H,8H2,1-2H3,(H2,20,23)(H,21,24)
InChIKeyOQPCAORMNNVNNV-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.02
Rot. Bonds4

About N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (PubChem CID 46662250) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
PubChem CID46662250
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC NameN-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(N)=O)c2)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H16F3N3O2/c1-9-6-13(10(2)22(9)8-16(17,18)19)15(24)21-12-5-3-4-11(7-12)14(20)23/h3-7H,8H2,1-2H3,(H2,20,23)(H,21,24)
InChIKeyOQPCAORMNNVNNV-UHFFFAOYSA-N
XLogP3.02
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (CID 46662250) is N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(N)=O)c2)c(C)n1CC(F)(F)F.
What is the InChIKey of N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The InChIKey is OQPCAORMNNVNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-9-6-13(10(2)22(9)8-16(17,18)19)15(24)21-12-5-3-4-11(7-12)14(20)23/h3-7H,8H2,1-2H3,(H2,20,23)(H,21,24).
What are the key properties of N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide has a molecular weight of 339.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 46662250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).