7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C18H23F3N2O2S — CID 168906986

IUPAC7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN([C@H]3CC[C@H](c4ccc(C(F)(F)F)nc4)C3)CC2)C1
InChIInChI=1S/C18H23F3N2O2S/c19-18(20,21)16-4-2-14(10-22-16)13-1-3-15(9-13)23-7-5-17(6-8-23)11-26(24,25)12-17/h2,4,10,13,15H,1,3,5-9,11-12H2/t13-,15-/m0/s1
InChIKeyICUPCCNMQWQOMZ-ZFWWWQNUSA-N
MW388.46 g/mol
LogP3.25
Rot. Bonds2

About 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168906986) has the molecular formula C18H23F3N2O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168906986
Molecular FormulaC18H23F3N2O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC Name7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN([C@H]3CC[C@H](c4ccc(C(F)(F)F)nc4)C3)CC2)C1
InChIInChI=1S/C18H23F3N2O2S/c19-18(20,21)16-4-2-14(10-22-16)13-1-3-15(9-13)23-7-5-17(6-8-23)11-26(24,25)12-17/h2,4,10,13,15H,1,3,5-9,11-12H2/t13-,15-/m0/s1
InChIKeyICUPCCNMQWQOMZ-ZFWWWQNUSA-N
XLogP3.25
TPSA50.27 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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168906986) is 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is O=S1(=O)CC2(CCN([C@H]3CC[C@H](c4ccc(C(F)(F)F)nc4)C3)CC2)C1.
What is the InChIKey of 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is ICUPCCNMQWQOMZ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H23F3N2O2S/c19-18(20,21)16-4-2-14(10-22-16)13-1-3-15(9-13)23-7-5-17(6-8-23)11-26(24,25)12-17/h2,4,10,13,15H,1,3,5-9,11-12H2/t13-,15-/m0/s1.
What are the key properties of 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 388.46 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168906986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).