7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C17H21F3N2O2S — CID 168907114

IUPAC7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN([C@H]3CC[C@@H](c4ccc(C(F)(F)F)nc4)C3)C2)C1
InChIInChI=1S/C17H21F3N2O2S/c18-17(19,20)15-4-2-13(8-21-15)12-1-3-14(7-12)22-6-5-16(9-22)10-25(23,24)11-16/h2,4,8,12,14H,1,3,5-7,9-11H2/t12-,14+/m1/s1
InChIKeyXDOSQNHSJLQXBL-OCCSQVGLSA-N
MW374.43 g/mol
LogP2.86
Rot. Bonds2

About 7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907114) has the molecular formula C17H21F3N2O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907114
Molecular FormulaC17H21F3N2O2S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC Name7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN([C@H]3CC[C@@H](c4ccc(C(F)(F)F)nc4)C3)C2)C1
InChIInChI=1S/C17H21F3N2O2S/c18-17(19,20)15-4-2-13(8-21-15)12-1-3-14(7-12)22-6-5-16(9-22)10-25(23,24)11-16/h2,4,8,12,14H,1,3,5-7,9-11H2/t12-,14+/m1/s1
InChIKeyXDOSQNHSJLQXBL-OCCSQVGLSA-N
XLogP2.86
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907114) is 7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is O=S1(=O)CC2(CCN([C@H]3CC[C@@H](c4ccc(C(F)(F)F)nc4)C3)C2)C1.
What is the InChIKey of 7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is XDOSQNHSJLQXBL-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H21F3N2O2S/c18-17(19,20)15-4-2-13(8-21-15)12-1-3-14(7-12)22-6-5-16(9-22)10-25(23,24)11-16/h2,4,8,12,14H,1,3,5-7,9-11H2/t12-,14+/m1/s1.
What are the key properties of 7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 374.43 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).