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

C23H17ClF3N3O2S — CID 134082114

IUPAC1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(-c3ccc(OC(F)(F)F)cc3)n2)n1Cc1cccc(Cl)c1
InChIInChI=1S/C23H17ClF3N3O2S/c1-13-18(21(28)31)10-20(30(13)11-14-3-2-4-16(24)9-14)19-12-33-22(29-19)15-5-7-17(8-6-15)32-23(25,26)27/h2-10,12H,11H2,1H3,(H2,28,31)
InChIKeyWIYBFCTUJITSCR-UHFFFAOYSA-N
MW491.92 g/mol
LogP6.29
Rot. Bonds6

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

1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide (PubChem CID 134082114) has the molecular formula C23H17ClF3N3O2S and a molecular weight of 491.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide
PubChem CID134082114
Molecular FormulaC23H17ClF3N3O2S
Molecular Weight491.92 g/mol
Exact Mass491.07
IUPAC Name1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(-c3ccc(OC(F)(F)F)cc3)n2)n1Cc1cccc(Cl)c1
InChIInChI=1S/C23H17ClF3N3O2S/c1-13-18(21(28)31)10-20(30(13)11-14-3-2-4-16(24)9-14)19-12-33-22(29-19)15-5-7-17(8-6-15)32-23(25,26)27/h2-10,12H,11H2,1H3,(H2,28,31)
InChIKeyWIYBFCTUJITSCR-UHFFFAOYSA-N
XLogP6.29
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.92
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide (CID 134082114) is 1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(-c3ccc(OC(F)(F)F)cc3)n2)n1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The InChIKey is WIYBFCTUJITSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2S/c1-13-18(21(28)31)10-20(30(13)11-14-3-2-4-16(24)9-14)19-12-33-22(29-19)15-5-7-17(8-6-15)32-23(25,26)27/h2-10,12H,11H2,1H3,(H2,28,31).
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 491.92 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 134082114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).