4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C21H22ClF3N6S — CID 73296556

IUPAC4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC(F)(F)C1CCN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)CC1
InChIInChI=1S/C21H22ClF3N6S/c22-16-7-6-15(32-16)17-13-4-2-1-3-5-14(13)26-20(18(17)19-27-29-30-28-19)31-10-8-12(9-11-31)21(23,24)25/h6-7,12H,1-5,8-11H2,(H,27,28,29,30)
InChIKeyBTENNZIKZWUXIV-UHFFFAOYSA-N
MW482.96 g/mol
LogP5.69
Rot. Bonds3

About 4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 73296556) has the molecular formula C21H22ClF3N6S and a molecular weight of 482.96 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID73296556
Molecular FormulaC21H22ClF3N6S
Molecular Weight482.96 g/mol
Exact Mass482.13
IUPAC Name4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC(F)(F)C1CCN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)CC1
InChIInChI=1S/C21H22ClF3N6S/c22-16-7-6-15(32-16)17-13-4-2-1-3-5-14(13)26-20(18(17)19-27-29-30-28-19)31-10-8-12(9-11-31)21(23,24)25/h6-7,12H,1-5,8-11H2,(H,27,28,29,30)
InChIKeyBTENNZIKZWUXIV-UHFFFAOYSA-N
XLogP5.69
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-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)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 73296556) is 4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-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)-3-(2H-tetrazol-5-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)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is FC(F)(F)C1CCN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)CC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is BTENNZIKZWUXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6S/c22-16-7-6-15(32-16)17-13-4-2-1-3-5-14(13)26-20(18(17)19-27-29-30-28-19)31-10-8-12(9-11-31)21(23,24)25/h6-7,12H,1-5,8-11H2,(H,27,28,29,30).
What are the key properties of 4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 482.96 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 73296556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).