3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline

C18H16F3N3OS — CID 14155574

IUPAC3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline
SMILESCc1cnc2c(c1)C(S(=O)c1nc3ccc(C(F)(F)F)cc3[nH]1)CCC2
InChIInChI=1S/C18H16F3N3OS/c1-10-7-12-13(22-9-10)3-2-4-16(12)26(25)17-23-14-6-5-11(18(19,20)21)8-15(14)24-17/h5-9,16H,2-4H2,1H3,(H,23,24)
InChIKeyYTAPGJCXQXXEBM-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.47
Rot. Bonds2

About 3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline

3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline (PubChem CID 14155574) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline
PubChem CID14155574
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline
SMILESCc1cnc2c(c1)C(S(=O)c1nc3ccc(C(F)(F)F)cc3[nH]1)CCC2
InChIInChI=1S/C18H16F3N3OS/c1-10-7-12-13(22-9-10)3-2-4-16(12)26(25)17-23-14-6-5-11(18(19,20)21)8-15(14)24-17/h5-9,16H,2-4H2,1H3,(H,23,24)
InChIKeyYTAPGJCXQXXEBM-UHFFFAOYSA-N
XLogP4.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline?
The IUPAC name of 3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline (CID 14155574) is 3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline is Cc1cnc2c(c1)C(S(=O)c1nc3ccc(C(F)(F)F)cc3[nH]1)CCC2.
What is the InChIKey of 3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline?
The InChIKey is YTAPGJCXQXXEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c1-10-7-12-13(22-9-10)3-2-4-16(12)26(25)17-23-14-6-5-11(18(19,20)21)8-15(14)24-17/h5-9,16H,2-4H2,1H3,(H,23,24).
What are the key properties of 3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline?
3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline has a molecular weight of 379.41 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 14155574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).