4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C17H16ClF3N2O3 — CID 37176079

IUPAC4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)c1C
InChIInChI=1S/C17H16ClF3N2O3/c1-8-14(10(3)24)9(2)22-15(8)16(25)23-12-6-11(18)4-5-13(12)26-7-17(19,20)21/h4-6,22H,7H2,1-3H3,(H,23,25)
InChIKeyIOWVXVRNPGCOHK-UHFFFAOYSA-N
MW388.77 g/mol
LogP4.68
Rot. Bonds5

About 4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 37176079) has the molecular formula C17H16ClF3N2O3 and a molecular weight of 388.77 g/mol. Its IUPAC name is 4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID37176079
Molecular FormulaC17H16ClF3N2O3
Molecular Weight388.77 g/mol
Exact Mass388.08
IUPAC Name4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)c1C
InChIInChI=1S/C17H16ClF3N2O3/c1-8-14(10(3)24)9(2)22-15(8)16(25)23-12-6-11(18)4-5-13(12)26-7-17(19,20)21/h4-6,22H,7H2,1-3H3,(H,23,25)
InChIKeyIOWVXVRNPGCOHK-UHFFFAOYSA-N
XLogP4.68
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 37176079) is 4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)c1C.
What is the InChIKey of 4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is IOWVXVRNPGCOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3/c1-8-14(10(3)24)9(2)22-15(8)16(25)23-12-6-11(18)4-5-13(12)26-7-17(19,20)21/h4-6,22H,7H2,1-3H3,(H,23,25).
What are the key properties of 4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 388.77 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 37176079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).