7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C18H22F3NO2S — CID 168906971

IUPAC7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]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)cc4)C3)C2)C1
InChIInChI=1S/C18H22F3NO2S/c19-18(20,21)15-4-1-13(2-5-15)14-3-6-16(9-14)22-8-7-17(10-22)11-25(23,24)12-17/h1-2,4-5,14,16H,3,6-12H2/t14-,16-/m0/s1
InChIKeyRROBXWCKHZTVTA-HOCLYGCPSA-N
MW373.44 g/mol
LogP3.46
Rot. Bonds2

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

7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168906971) has the molecular formula C18H22F3NO2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168906971
Molecular FormulaC18H22F3NO2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Name7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]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)cc4)C3)C2)C1
InChIInChI=1S/C18H22F3NO2S/c19-18(20,21)15-4-1-13(2-5-15)14-3-6-16(9-14)22-8-7-17(10-22)11-25(23,24)12-17/h1-2,4-5,14,16H,3,6-12H2/t14-,16-/m0/s1
InChIKeyRROBXWCKHZTVTA-HOCLYGCPSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

US20240398781, Example 1C
CID 168907086
US20240398781, Example 70A
CID 168907119
US20240398781, Example 1A
CID 168907121
US20240398781, Example 77A
CID 168907160
US20240398781, Example 3A
CID 168907187
US20240398781, Example 1B
CID 168907249
US20240400579, Example 128A
CID 168907384
US20240400579, Example 216A
CID 168907482
US20240400579, Example 216B
CID 168907498
US20240400579, Example 122B
CID 168907511
US20240400579, Example 128B
CID 168907525
US20240400579, Example 232A
CID 168907561

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168906971) is 7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]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)cc4)C3)C2)C1.
What is the InChIKey of 7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is RROBXWCKHZTVTA-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H22F3NO2S/c19-18(20,21)15-4-1-13(2-5-15)14-3-6-16(9-14)22-8-7-17(10-22)11-25(23,24)12-17/h1-2,4-5,14,16H,3,6-12H2/t14-,16-/m0/s1.
What are the key properties of 7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 373.44 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3S)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168906971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).