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

C18H23F3N2O2S — CID 168907137

IUPAC7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN([C@@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)C2)C1
InChIInChI=1S/C18H23F3N2O2S/c19-18(20,21)14-3-5-15(6-4-14)22-8-1-2-16(10-22)23-9-7-17(11-23)12-26(24,25)13-17/h3-6,16H,1-2,7-13H2/t16-/m1/s1
InChIKeyOLACTUGDPOWMMY-MRXNPFEDSA-N
MW388.46 g/mol
LogP2.79
Rot. Bonds2

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

7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907137) has the molecular formula C18H23F3N2O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is 7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907137
Molecular FormulaC18H23F3N2O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC Name7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN([C@@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)C2)C1
InChIInChI=1S/C18H23F3N2O2S/c19-18(20,21)14-3-5-15(6-4-14)22-8-1-2-16(10-22)23-9-7-17(11-23)12-26(24,25)13-17/h3-6,16H,1-2,7-13H2/t16-/m1/s1
InChIKeyOLACTUGDPOWMMY-MRXNPFEDSA-N
XLogP2.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907137) is 7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is O=S1(=O)CC2(CCN([C@@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)C2)C1.
What is the InChIKey of 7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is OLACTUGDPOWMMY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23F3N2O2S/c19-18(20,21)14-3-5-15(6-4-14)22-8-1-2-16(10-22)23-9-7-17(11-23)12-26(24,25)13-17/h3-6,16H,1-2,7-13H2/t16-/m1/s1.
What are the key properties of 7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 388.46 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).