1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

C18H16ClF3N4O3S — CID 90449599

IUPAC1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(OC(F)(F)F)cc12
InChIInChI=1S/C18H16ClF3N4O3S/c1-10(27)25-5-4-17(8-25)9-26(16(28)24-15-23-7-14(19)30-15)13-3-2-11(6-12(13)17)29-18(20,21)22/h2-3,6-7H,4-5,8-9H2,1H3,(H,23,24,28)
InChIKeyBOYUCISWPHVDDF-UHFFFAOYSA-N
MW460.87 g/mol
LogP4.24
Rot. Bonds2

About 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449599) has the molecular formula C18H16ClF3N4O3S and a molecular weight of 460.87 g/mol. Its IUPAC name is 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449599
Molecular FormulaC18H16ClF3N4O3S
Molecular Weight460.87 g/mol
Exact Mass460.06
IUPAC Name1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(OC(F)(F)F)cc12
InChIInChI=1S/C18H16ClF3N4O3S/c1-10(27)25-5-4-17(8-25)9-26(16(28)24-15-23-7-14(19)30-15)13-3-2-11(6-12(13)17)29-18(20,21)22/h2-3,6-7H,4-5,8-9H2,1H3,(H,23,24,28)
InChIKeyBOYUCISWPHVDDF-UHFFFAOYSA-N
XLogP4.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449599) is 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is CC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(OC(F)(F)F)cc12.
What is the InChIKey of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is BOYUCISWPHVDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O3S/c1-10(27)25-5-4-17(8-25)9-26(16(28)24-15-23-7-14(19)30-15)13-3-2-11(6-12(13)17)29-18(20,21)22/h2-3,6-7H,4-5,8-9H2,1H3,(H,23,24,28).
What are the key properties of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 460.87 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).