5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide

C24H18F9N3O2S — CID 53252788

IUPAC5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide
SMILESCSCCNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C24H18F9N3O2S/c1-39-8-6-34-20(37)16-4-5-19(36-7-2-3-18(16)36)17-12-21(38-35-17,24(31,32)33)13-9-14(22(25,26)27)11-15(10-13)23(28,29)30/h2-5,7,9-11H,6,8,12H2,1H3,(H,34,37)
InChIKeyGACWVCZCSORQHZ-UHFFFAOYSA-N
MW583.48 g/mol
LogP6.65
Rot. Bonds6

About 5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide

5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide (PubChem CID 53252788) has the molecular formula C24H18F9N3O2S and a molecular weight of 583.48 g/mol. Its IUPAC name is 5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide.

Molecular Properties

Compound Name5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide
PubChem CID53252788
Molecular FormulaC24H18F9N3O2S
Molecular Weight583.48 g/mol
Exact Mass583.10
IUPAC Name5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide
SMILESCSCCNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C24H18F9N3O2S/c1-39-8-6-34-20(37)16-4-5-19(36-7-2-3-18(16)36)17-12-21(38-35-17,24(31,32)33)13-9-14(22(25,26)27)11-15(10-13)23(28,29)30/h2-5,7,9-11H,6,8,12H2,1H3,(H,34,37)
InChIKeyGACWVCZCSORQHZ-UHFFFAOYSA-N
XLogP6.65
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide?
The IUPAC name of 5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide (CID 53252788) is 5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide.
What is the SMILES notation for 5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide?
The canonical SMILES for 5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide is CSCCNC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cccc12.
What is the InChIKey of 5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide?
The InChIKey is GACWVCZCSORQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F9N3O2S/c1-39-8-6-34-20(37)16-4-5-19(36-7-2-3-18(16)36)17-12-21(38-35-17,24(31,32)33)13-9-14(22(25,26)27)11-15(10-13)23(28,29)30/h2-5,7,9-11H,6,8,12H2,1H3,(H,34,37).
What are the key properties of 5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide?
5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide has a molecular weight of 583.48 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-methylsulfanylethyl)indolizine-8-carboxamide is sourced from PubChem (CID 53252788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).