7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C20H24F3N5O2S — CID 168906975

IUPAC7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN([C@H]3CC[C@H](c4nc(-c5cccc(C(F)(F)F)n5)n[nH]4)C3)CC2)C1
InChIInChI=1S/C20H24F3N5O2S/c21-20(22,23)16-3-1-2-15(24-16)18-25-17(26-27-18)13-4-5-14(10-13)28-8-6-19(7-9-28)11-31(29,30)12-19/h1-3,13-14H,4-12H2,(H,25,26,27)/t13-,14-/m0/s1
InChIKeyNJRGMBDQLRTDMU-KBPBESRZSA-N
MW455.51 g/mol
LogP3.03
Rot. Bonds3

About 7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168906975) has the molecular formula C20H24F3N5O2S and a molecular weight of 455.51 g/mol. Its IUPAC name is 7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168906975
Molecular FormulaC20H24F3N5O2S
Molecular Weight455.51 g/mol
Exact Mass455.16
IUPAC Name7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN([C@H]3CC[C@H](c4nc(-c5cccc(C(F)(F)F)n5)n[nH]4)C3)CC2)C1
InChIInChI=1S/C20H24F3N5O2S/c21-20(22,23)16-3-1-2-15(24-16)18-25-17(26-27-18)13-4-5-14(10-13)28-8-6-19(7-9-28)11-31(29,30)12-19/h1-3,13-14H,4-12H2,(H,25,26,27)/t13-,14-/m0/s1
InChIKeyNJRGMBDQLRTDMU-KBPBESRZSA-N
XLogP3.03
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168906975) is 7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is O=S1(=O)CC2(CCN([C@H]3CC[C@H](c4nc(-c5cccc(C(F)(F)F)n5)n[nH]4)C3)CC2)C1.
What is the InChIKey of 7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is NJRGMBDQLRTDMU-KBPBESRZSA-N. The full InChI is InChI=1S/C20H24F3N5O2S/c21-20(22,23)16-3-1-2-15(24-16)18-25-17(26-27-18)13-4-5-14(10-13)28-8-6-19(7-9-28)11-31(29,30)12-19/h1-3,13-14H,4-12H2,(H,25,26,27)/t13-,14-/m0/s1.
What are the key properties of 7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 455.51 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3S)-3-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168906975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).