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

C17H21F3N2O2S — CID 168907192

IUPAC7-[(1R,3S)-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+/m0/s1
InChIKeyXDOSQNHSJLQXBL-GXTWGEPZSA-N
MW374.43 g/mol
LogP2.86
Rot. Bonds2

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

7-[(1R,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907192) has the molecular formula C17H21F3N2O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 7-[(1R,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(1R,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907192
Molecular FormulaC17H21F3N2O2S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC Name7-[(1R,3S)-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+/m0/s1
InChIKeyXDOSQNHSJLQXBL-GXTWGEPZSA-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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Related Compounds

(1,1-Dioxidotetrahydro-3-thienyl)ethyl(4-pyridin-2-ylbenzyl)amine
CID 50961730
US20240400579, Example 118B
CID 168906934
US20240398781, Example 80A
CID 168906941
US20240398781, Example 21A
CID 168906951
US20240398781, Example 13D
CID 168906956
US20240398781, Example 56D
CID 168906959
US20240398781, Example 64A
CID 168906966
US20240398781, Example 65A
CID 168906974
US20240398781, Example 57D
CID 168906986
US20240398781, Example 90B
CID 168907028
US20240398781, Example 63A
CID 168907035
US20240398781, Example 79
CID 168907044

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(1R,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907192) is 7-[(1R,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(1R,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(1R,3S)-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-[(1R,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is XDOSQNHSJLQXBL-GXTWGEPZSA-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+/m0/s1.
What are the key properties of 7-[(1R,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(1R,3S)-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-[(1R,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).