2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline

C23H25F3N6 — CID 118589197

IUPAC2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline
SMILESCc1cc(-c2c3c(nc(C4CCCCC4)c2-c2nn[nH]n2)CCC(C(F)(F)F)C3)ccn1
InChIInChI=1S/C23H25F3N6/c1-13-11-15(9-10-27-13)19-17-12-16(23(24,25)26)7-8-18(17)28-21(14-5-3-2-4-6-14)20(19)22-29-31-32-30-22/h9-11,14,16H,2-8,12H2,1H3,(H,29,30,31,32)
InChIKeyALFQKPZYXQRVDU-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.35
Rot. Bonds3

About 2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline

2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline (PubChem CID 118589197) has the molecular formula C23H25F3N6 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline
PubChem CID118589197
Molecular FormulaC23H25F3N6
Molecular Weight442.49 g/mol
Exact Mass442.21
IUPAC Name2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline
SMILESCc1cc(-c2c3c(nc(C4CCCCC4)c2-c2nn[nH]n2)CCC(C(F)(F)F)C3)ccn1
InChIInChI=1S/C23H25F3N6/c1-13-11-15(9-10-27-13)19-17-12-16(23(24,25)26)7-8-18(17)28-21(14-5-3-2-4-6-14)20(19)22-29-31-32-30-22/h9-11,14,16H,2-8,12H2,1H3,(H,29,30,31,32)
InChIKeyALFQKPZYXQRVDU-UHFFFAOYSA-N
XLogP5.35
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline?
The IUPAC name of 2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline (CID 118589197) is 2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline is Cc1cc(-c2c3c(nc(C4CCCCC4)c2-c2nn[nH]n2)CCC(C(F)(F)F)C3)ccn1.
What is the InChIKey of 2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline?
The InChIKey is ALFQKPZYXQRVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6/c1-13-11-15(9-10-27-13)19-17-12-16(23(24,25)26)7-8-18(17)28-21(14-5-3-2-4-6-14)20(19)22-29-31-32-30-22/h9-11,14,16H,2-8,12H2,1H3,(H,29,30,31,32).
What are the key properties of 2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline?
2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline has a molecular weight of 442.49 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 118589197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).