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

C21H21ClF3N3S — CID 122525914

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

4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 122525914) has the molecular formula C21H21ClF3N3S and a molecular weight of 439.93 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-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• PubChem CID: 122525914
• Molecular Formula: C21H21ClF3N3S
• Molecular Weight: 439.93 g/mol
• Exact Mass: 439.11
• IUPAC Name: 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• SMILES: N#Cc1c(N2CCC(C(F)(F)F)CC2)nc2c(c1-c1ccc(Cl)s1)CCCCC2
• InChI: InChI=1S/C21H21ClF3N3S/c22-18-7-6-17(29-18)19-14-4-2-1-3-5-16(14)27-20(15(19)12-26)28-10-8-13(9-11-28)21(23,24)25/h6-7,13H,1-5,8-11H2
• InChIKey: HUJGQWBCBOOOIO-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 39.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.93
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-3-carbonitrile?

The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 122525914) is 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

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-3-carbonitrile?

The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(N2CCC(C(F)(F)F)CC2)nc2c(c1-c1ccc(Cl)s1)CCCCC2.

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-3-carbonitrile?

The InChIKey is HUJGQWBCBOOOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3S/c22-18-7-6-17(29-18)19-14-4-2-1-3-5-16(14)27-20(15(19)12-26)28-10-8-13(9-11-28)21(23,24)25/h6-7,13H,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-3-carbonitrile?

4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 439.93 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-3-carbonitrile is sourced from PubChem (CID 122525914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).