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

C24H20ClF3N4O3S — CID 90449745

IUPAC1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(Oc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C24H20ClF3N4O3S/c1-14(33)31-8-7-23(12-31)13-32(22(34)30-21-29-11-20(25)36-21)19-6-5-17(10-18(19)23)35-16-4-2-3-15(9-16)24(26,27)28/h2-6,9-11H,7-8,12-13H2,1H3,(H,29,30,34)
InChIKeyZICOZKWMRLDQOB-UHFFFAOYSA-N
MW536.96 g/mol
LogP6.15
Rot. Bonds3

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

1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449745) has the molecular formula C24H20ClF3N4O3S and a molecular weight of 536.96 g/mol. Its IUPAC name is 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449745
Molecular FormulaC24H20ClF3N4O3S
Molecular Weight536.96 g/mol
Exact Mass536.09
IUPAC Name1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(Oc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C24H20ClF3N4O3S/c1-14(33)31-8-7-23(12-31)13-32(22(34)30-21-29-11-20(25)36-21)19-6-5-17(10-18(19)23)35-16-4-2-3-15(9-16)24(26,27)28/h2-6,9-11H,7-8,12-13H2,1H3,(H,29,30,34)
InChIKeyZICOZKWMRLDQOB-UHFFFAOYSA-N
XLogP6.15
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.96
LogP ≤ 56.15
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-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449745) is 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]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-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is CC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(Oc3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is ZICOZKWMRLDQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O3S/c1-14(33)31-8-7-23(12-31)13-32(22(34)30-21-29-11-20(25)36-21)19-6-5-17(10-18(19)23)35-16-4-2-3-15(9-16)24(26,27)28/h2-6,9-11H,7-8,12-13H2,1H3,(H,29,30,34).
What are the key properties of 1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 536.96 g/mol, XLogP of 6.15, 3 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-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).