2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide

C24H27F3N2O2S — CID 90465763

IUPAC2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1c(S)c(C(F)(F)F)cc(C)c1C(=O)NC1(c2ccccc2)CCC2CCCN2C1
InChIInChI=1S/C24H27F3N2O2S/c1-15-13-18(24(25,26)27)21(32)20(31-2)19(15)22(30)28-23(16-7-4-3-5-8-16)11-10-17-9-6-12-29(17)14-23/h3-5,7-8,13,17,32H,6,9-12,14H2,1-2H3,(H,28,30)
InChIKeyHBMVTPUMMMDEEQ-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.19
Rot. Bonds4

About 2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide

2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 90465763) has the molecular formula C24H27F3N2O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide
PubChem CID90465763
Molecular FormulaC24H27F3N2O2S
Molecular Weight464.55 g/mol
Exact Mass464.17
IUPAC Name2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1c(S)c(C(F)(F)F)cc(C)c1C(=O)NC1(c2ccccc2)CCC2CCCN2C1
InChIInChI=1S/C24H27F3N2O2S/c1-15-13-18(24(25,26)27)21(32)20(31-2)19(15)22(30)28-23(16-7-4-3-5-8-16)11-10-17-9-6-12-29(17)14-23/h3-5,7-8,13,17,32H,6,9-12,14H2,1-2H3,(H,28,30)
InChIKeyHBMVTPUMMMDEEQ-UHFFFAOYSA-N
XLogP5.19
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide (CID 90465763) is 2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide is COc1c(S)c(C(F)(F)F)cc(C)c1C(=O)NC1(c2ccccc2)CCC2CCCN2C1.
What is the InChIKey of 2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is HBMVTPUMMMDEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2S/c1-15-13-18(24(25,26)27)21(32)20(31-2)19(15)22(30)28-23(16-7-4-3-5-8-16)11-10-17-9-6-12-29(17)14-23/h3-5,7-8,13,17,32H,6,9-12,14H2,1-2H3,(H,28,30).
What are the key properties of 2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide?
2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 464.55 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-methyl-N-(6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-yl)-3-sulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90465763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).