[2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C19H20F4N6O3S — CID 175974979

IUPAC[2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@H](c2cn[nH]n2)C1)N1CC2(C1)CN(S(=O)(=O)c1ccc(F)cc1C(F)(F)F)C2
InChIInChI=1S/C19H20F4N6O3S/c20-13-1-2-16(14(5-13)19(21,22)23)33(31,32)29-10-18(11-29)8-28(9-18)17(30)27-4-3-12(7-27)15-6-24-26-25-15/h1-2,5-6,12H,3-4,7-11H2,(H,24,25,26)/t12-/m0/s1
InChIKeyRHNYCVBADHBDDZ-LBPRGKRZSA-N
MW488.47 g/mol
LogP1.88
Rot. Bonds3

About [2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

[2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 175974979) has the molecular formula C19H20F4N6O3S and a molecular weight of 488.47 g/mol. Its IUPAC name is [2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID175974979
Molecular FormulaC19H20F4N6O3S
Molecular Weight488.47 g/mol
Exact Mass488.13
IUPAC Name[2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@H](c2cn[nH]n2)C1)N1CC2(C1)CN(S(=O)(=O)c1ccc(F)cc1C(F)(F)F)C2
InChIInChI=1S/C19H20F4N6O3S/c20-13-1-2-16(14(5-13)19(21,22)23)33(31,32)29-10-18(11-29)8-28(9-18)17(30)27-4-3-12(7-27)15-6-24-26-25-15/h1-2,5-6,12H,3-4,7-11H2,(H,24,25,26)/t12-/m0/s1
InChIKeyRHNYCVBADHBDDZ-LBPRGKRZSA-N
XLogP1.88
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 175974979) is [2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is O=C(N1CC[C@H](c2cn[nH]n2)C1)N1CC2(C1)CN(S(=O)(=O)c1ccc(F)cc1C(F)(F)F)C2.
What is the InChIKey of [2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is RHNYCVBADHBDDZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20F4N6O3S/c20-13-1-2-16(14(5-13)19(21,22)23)33(31,32)29-10-18(11-29)8-28(9-18)17(30)27-4-3-12(7-27)15-6-24-26-25-15/h1-2,5-6,12H,3-4,7-11H2,(H,24,25,26)/t12-/m0/s1.
What are the key properties of [2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 488.47 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175974979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).