4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C20H22ClF3N2S — CID 90043479

IUPAC4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC(F)(F)C1CCN(c2cc(-c3ccc(Cl)s3)c3c(n2)CCCCC3)CC1
InChIInChI=1S/C20H22ClF3N2S/c21-18-7-6-17(27-18)15-12-19(25-16-5-3-1-2-4-14(15)16)26-10-8-13(9-11-26)20(22,23)24/h6-7,12-13H,1-5,8-11H2
InChIKeyVVLHVAHREGMLGM-UHFFFAOYSA-N
MW414.92 g/mol
LogP6.51
Rot. Bonds2

About 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 90043479) has the molecular formula C20H22ClF3N2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID90043479
Molecular FormulaC20H22ClF3N2S
Molecular Weight414.92 g/mol
Exact Mass414.11
IUPAC Name4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC(F)(F)C1CCN(c2cc(-c3ccc(Cl)s3)c3c(n2)CCCCC3)CC1
InChIInChI=1S/C20H22ClF3N2S/c21-18-7-6-17(27-18)15-12-19(25-16-5-3-1-2-4-14(15)16)26-10-8-13(9-11-26)20(22,23)24/h6-7,12-13H,1-5,8-11H2
InChIKeyVVLHVAHREGMLGM-UHFFFAOYSA-N
XLogP6.51
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.92
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 90043479) is 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is FC(F)(F)C1CCN(c2cc(-c3ccc(Cl)s3)c3c(n2)CCCCC3)CC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is VVLHVAHREGMLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2S/c21-18-7-6-17(27-18)15-12-19(25-16-5-3-1-2-4-14(15)16)26-10-8-13(9-11-26)20(22,23)24/h6-7,12-13H,1-5,8-11H2.
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 414.92 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 90043479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).