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

C19H21ClF2N2S — CID 90042751

IUPAC4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC1(F)CCN(c2cc(-c3ccc(Cl)s3)c3c(n2)CCCCC3)CC1
InChIInChI=1S/C19H21ClF2N2S/c20-17-7-6-16(25-17)14-12-18(24-10-8-19(21,22)9-11-24)23-15-5-3-1-2-4-13(14)15/h6-7,12H,1-5,8-11H2
InChIKeyGLMKLLXGZXGTON-UHFFFAOYSA-N
MW382.91 g/mol
LogP5.97
Rot. Bonds2

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

4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 90042751) has the molecular formula C19H21ClF2N2S and a molecular weight of 382.91 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID90042751
Molecular FormulaC19H21ClF2N2S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC1(F)CCN(c2cc(-c3ccc(Cl)s3)c3c(n2)CCCCC3)CC1
InChIInChI=1S/C19H21ClF2N2S/c20-17-7-6-16(25-17)14-12-18(24-10-8-19(21,22)9-11-24)23-15-5-3-1-2-4-13(14)15/h6-7,12H,1-5,8-11H2
InChIKeyGLMKLLXGZXGTON-UHFFFAOYSA-N
XLogP5.97
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.91
LogP ≤ 55.97
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-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 90042751) is 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is FC1(F)CCN(c2cc(-c3ccc(Cl)s3)c3c(n2)CCCCC3)CC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is GLMKLLXGZXGTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N2S/c20-17-7-6-16(25-17)14-12-18(24-10-8-19(21,22)9-11-24)23-15-5-3-1-2-4-13(14)15/h6-7,12H,1-5,8-11H2.
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 382.91 g/mol, XLogP of 5.97, 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-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 90042751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).