(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one

C25H19Cl2F3N2OS — CID 162583566

IUPAC(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one
SMILESO=C1Nc2cc(Cl)ccc2[C@]12[C@@H](c1ccccc1C(F)(F)F)NC(S)C[C@H]2c1cccc(Cl)c1
InChIInChI=1S/C25H19Cl2F3N2OS/c26-14-5-3-4-13(10-14)19-12-21(34)32-22(16-6-1-2-7-17(16)25(28,29)30)24(19)18-9-8-15(27)11-20(18)31-23(24)33/h1-11,19,21-22,32,34H,12H2,(H,31,33)/t19-,21?,22+,24-/m0/s1
InChIKeyDHOFEPQNJPYMOT-MLQQZRFCSA-N
MW523.41 g/mol
LogP6.98
Rot. Bonds2

About (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one

(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one (PubChem CID 162583566) has the molecular formula C25H19Cl2F3N2OS and a molecular weight of 523.41 g/mol. Its IUPAC name is (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one.

Molecular Properties

Compound Name(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one
PubChem CID162583566
Molecular FormulaC25H19Cl2F3N2OS
Molecular Weight523.41 g/mol
Exact Mass522.05
IUPAC Name(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one
SMILESO=C1Nc2cc(Cl)ccc2[C@]12[C@@H](c1ccccc1C(F)(F)F)NC(S)C[C@H]2c1cccc(Cl)c1
InChIInChI=1S/C25H19Cl2F3N2OS/c26-14-5-3-4-13(10-14)19-12-21(34)32-22(16-6-1-2-7-17(16)25(28,29)30)24(19)18-9-8-15(27)11-20(18)31-23(24)33/h1-11,19,21-22,32,34H,12H2,(H,31,33)/t19-,21?,22+,24-/m0/s1
InChIKeyDHOFEPQNJPYMOT-MLQQZRFCSA-N
XLogP6.98
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.41
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one?
The IUPAC name of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one (CID 162583566) is (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one.
What is the SMILES notation for (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one?
The canonical SMILES for (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one is O=C1Nc2cc(Cl)ccc2[C@]12[C@@H](c1ccccc1C(F)(F)F)NC(S)C[C@H]2c1cccc(Cl)c1.
What is the InChIKey of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one?
The InChIKey is DHOFEPQNJPYMOT-MLQQZRFCSA-N. The full InChI is InChI=1S/C25H19Cl2F3N2OS/c26-14-5-3-4-13(10-14)19-12-21(34)32-22(16-6-1-2-7-17(16)25(28,29)30)24(19)18-9-8-15(27)11-20(18)31-23(24)33/h1-11,19,21-22,32,34H,12H2,(H,31,33)/t19-,21?,22+,24-/m0/s1.
What are the key properties of (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one?
(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one has a molecular weight of 523.41 g/mol, XLogP of 6.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-6'-sulfanyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,3'-piperidine]-2-one is sourced from PubChem (CID 162583566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).