(2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

C28H26F3N3O3S — CID 98423659

IUPAC(2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1ccc(C)c(C)c1)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H26F3N3O3S/c1-17-4-9-21(14-18(17)2)32-26(36)34-12-13-38-27(34)23-15-22(37-3)10-11-24(23)33(25(27)35)16-19-5-7-20(8-6-19)28(29,30)31/h4-11,14-15H,12-13,16H2,1-3H3,(H,32,36)/t27-/m0/s1
InChIKeyRDXWLVLZIIIWAK-MHZLTWQESA-N
MW541.60 g/mol
LogP6.31
Rot. Bonds4

About (2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

(2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 98423659) has the molecular formula C28H26F3N3O3S and a molecular weight of 541.60 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID98423659
Molecular FormulaC28H26F3N3O3S
Molecular Weight541.60 g/mol
Exact Mass541.16
IUPAC Name(2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1ccc(C)c(C)c1)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H26F3N3O3S/c1-17-4-9-21(14-18(17)2)32-26(36)34-12-13-38-27(34)23-15-22(37-3)10-11-24(23)33(25(27)35)16-19-5-7-20(8-6-19)28(29,30)31/h4-11,14-15H,12-13,16H2,1-3H3,(H,32,36)/t27-/m0/s1
InChIKeyRDXWLVLZIIIWAK-MHZLTWQESA-N
XLogP6.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5'-methoxy-N-(4-methylphenyl)-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 42839148
N-(4-fluorophenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016547
(2R)-5'-methoxy-N-(3-methoxyphenyl)-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423680
N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016603
(2R)-N-(3,4-dimethylphenyl)-5'-fluoro-1'-[(4-fluorophenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184958
1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-N-(3-methoxyphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016575
5'-methoxy-N-(4-methylphenyl)-2'-oxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 42839161
(2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185400
N-(4-chlorophenyl)-5'-methoxy-2'-oxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016637
(2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423693
5'-methoxy-3-(4-methoxybenzoyl)-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017071
(2R)-N-(3-chlorophenyl)-5'-methoxy-2'-oxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423686

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of (2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 98423659) is (2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for (2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for (2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is COc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1ccc(C)c(C)c1)C(=O)N2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is RDXWLVLZIIIWAK-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26F3N3O3S/c1-17-4-9-21(14-18(17)2)32-26(36)34-12-13-38-27(34)23-15-22(37-3)10-11-24(23)33(25(27)35)16-19-5-7-20(8-6-19)28(29,30)31/h4-11,14-15H,12-13,16H2,1-3H3,(H,32,36)/t27-/m0/s1.
What are the key properties of (2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
(2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 98423659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).