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

C23H27ClF5N3S — CID 90042820

IUPAC4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCNCC1.FC1(F)CN(c2cc(-c3ccc(Cl)s3)c3c(n2)CCCCC3)C1
InChIInChI=1S/C17H17ClF2N2S.C6H10F3N/c18-15-7-6-14(23-15)12-8-16(22-9-17(19,20)10-22)21-13-5-3-1-2-4-11(12)13;7-6(8,9)5-1-3-10-4-2-5/h6-8H,1-5,9-10H2;5,10H,1-4H2
InChIKeyWYDLHVYNYSFEGJ-UHFFFAOYSA-N
MW508.00 g/mol
LogP6.74
Rot. Bonds2

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

4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine (PubChem CID 90042820) has the molecular formula C23H27ClF5N3S and a molecular weight of 508.00 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine
PubChem CID90042820
Molecular FormulaC23H27ClF5N3S
Molecular Weight508.00 g/mol
Exact Mass507.15
IUPAC Name4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCNCC1.FC1(F)CN(c2cc(-c3ccc(Cl)s3)c3c(n2)CCCCC3)C1
InChIInChI=1S/C17H17ClF2N2S.C6H10F3N/c18-15-7-6-14(23-15)12-8-16(22-9-17(19,20)10-22)21-13-5-3-1-2-4-11(12)13;7-6(8,9)5-1-3-10-4-2-5/h6-8H,1-5,9-10H2;5,10H,1-4H2
InChIKeyWYDLHVYNYSFEGJ-UHFFFAOYSA-N
XLogP6.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine (CID 90042820) is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine is FC(F)(F)C1CCNCC1.FC1(F)CN(c2cc(-c3ccc(Cl)s3)c3c(n2)CCCCC3)C1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine?
The InChIKey is WYDLHVYNYSFEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2S.C6H10F3N/c18-15-7-6-14(23-15)12-8-16(22-9-17(19,20)10-22)21-13-5-3-1-2-4-11(12)13;7-6(8,9)5-1-3-10-4-2-5/h6-8H,1-5,9-10H2;5,10H,1-4H2.
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine?
4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine has a molecular weight of 508.00 g/mol, XLogP of 6.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine is sourced from PubChem (CID 90042820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).