7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C17H21ClF3N3O2S — CID 168906938

IUPAC7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2)C1
InChIInChI=1S/C17H21ClF3N3O2S/c18-14-7-12(17(19,20)21)8-22-15(14)23-4-1-13(2-5-23)24-6-3-16(9-24)10-27(25,26)11-16/h7-8,13H,1-6,9-11H2
InChIKeyAHOXVUBWZDASLN-UHFFFAOYSA-N
MW423.89 g/mol
LogP2.84
Rot. Bonds2

About 7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168906938) has the molecular formula C17H21ClF3N3O2S and a molecular weight of 423.89 g/mol. Its IUPAC name is 7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168906938
Molecular FormulaC17H21ClF3N3O2S
Molecular Weight423.89 g/mol
Exact Mass423.10
IUPAC Name7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2)C1
InChIInChI=1S/C17H21ClF3N3O2S/c18-14-7-12(17(19,20)21)8-22-15(14)23-4-1-13(2-5-23)24-6-3-16(9-24)10-27(25,26)11-16/h7-8,13H,1-6,9-11H2
InChIKeyAHOXVUBWZDASLN-UHFFFAOYSA-N
XLogP2.84
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168906938) is 7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is O=S1(=O)CC2(CCN(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2)C1.
What is the InChIKey of 7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is AHOXVUBWZDASLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N3O2S/c18-14-7-12(17(19,20)21)8-22-15(14)23-4-1-13(2-5-23)24-6-3-16(9-24)10-27(25,26)11-16/h7-8,13H,1-6,9-11H2.
What are the key properties of 7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 423.89 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168906938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).