7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C22H28F3N5O2S — CID 168907065

IUPAC7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)n1nc(-c2ccc(C(F)(F)F)nc2)nc1[C@H]1CC[C@H](N2CCC3(C2)CS(=O)(=O)C3)C1
InChIInChI=1S/C22H28F3N5O2S/c1-14(2)30-20(27-19(28-30)16-4-6-18(26-10-16)22(23,24)25)15-3-5-17(9-15)29-8-7-21(11-29)12-33(31,32)13-21/h4,6,10,14-15,17H,3,5,7-9,11-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyBGYPTLVUPISNJW-RDJZCZTQSA-N
MW483.56 g/mol
LogP3.70
Rot. Bonds4

About 7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907065) has the molecular formula C22H28F3N5O2S and a molecular weight of 483.56 g/mol. Its IUPAC name is 7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907065
Molecular FormulaC22H28F3N5O2S
Molecular Weight483.56 g/mol
Exact Mass483.19
IUPAC Name7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESCC(C)n1nc(-c2ccc(C(F)(F)F)nc2)nc1[C@H]1CC[C@H](N2CCC3(C2)CS(=O)(=O)C3)C1
InChIInChI=1S/C22H28F3N5O2S/c1-14(2)30-20(27-19(28-30)16-4-6-18(26-10-16)22(23,24)25)15-3-5-17(9-15)29-8-7-21(11-29)12-33(31,32)13-21/h4,6,10,14-15,17H,3,5,7-9,11-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyBGYPTLVUPISNJW-RDJZCZTQSA-N
XLogP3.70
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907065) is 7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is CC(C)n1nc(-c2ccc(C(F)(F)F)nc2)nc1[C@H]1CC[C@H](N2CCC3(C2)CS(=O)(=O)C3)C1.
What is the InChIKey of 7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is BGYPTLVUPISNJW-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H28F3N5O2S/c1-14(2)30-20(27-19(28-30)16-4-6-18(26-10-16)22(23,24)25)15-3-5-17(9-15)29-8-7-21(11-29)12-33(31,32)13-21/h4,6,10,14-15,17H,3,5,7-9,11-13H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of 7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 483.56 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3S)-3-[2-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).