5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide

C24H19ClF3N3O2S — CID 134082070

IUPAC5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H19ClF3N3O2S/c1-14-16(23(29)32)10-20(31(14)11-15-6-2-3-7-17(15)24(26,27)28)19-13-34-22(30-19)12-33-21-9-5-4-8-18(21)25/h2-10,13H,11-12H2,1H3,(H2,29,32)
InChIKeyCHLDAYDJSRKFSW-UHFFFAOYSA-N
MW505.95 g/mol
LogP6.32
Rot. Bonds7

About 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide

5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide (PubChem CID 134082070) has the molecular formula C24H19ClF3N3O2S and a molecular weight of 505.95 g/mol. Its IUPAC name is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
PubChem CID134082070
Molecular FormulaC24H19ClF3N3O2S
Molecular Weight505.95 g/mol
Exact Mass505.08
IUPAC Name5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H19ClF3N3O2S/c1-14-16(23(29)32)10-20(31(14)11-15-6-2-3-7-17(15)24(26,27)28)19-13-34-22(30-19)12-33-21-9-5-4-8-18(21)25/h2-10,13H,11-12H2,1H3,(H2,29,32)
InChIKeyCHLDAYDJSRKFSW-UHFFFAOYSA-N
XLogP6.32
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide (CID 134082070) is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
The InChIKey is CHLDAYDJSRKFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O2S/c1-14-16(23(29)32)10-20(31(14)11-15-6-2-3-7-17(15)24(26,27)28)19-13-34-22(30-19)12-33-21-9-5-4-8-18(21)25/h2-10,13H,11-12H2,1H3,(H2,29,32).
What are the key properties of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide has a molecular weight of 505.95 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 134082070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).