[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone

C17H18F3N5O3S — CID 170636484

IUPAC[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1)N1CC[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C17H18F3N5O3S/c18-17(19,20)29(27,28)14-3-1-11(2-4-14)13-9-25(10-13)16(26)24-6-5-12(8-24)15-7-21-23-22-15/h1-4,7,12-13H,5-6,8-10H2,(H,21,22,23)/t12-/m0/s1
InChIKeyOWPLBFWMWMLUFD-LBPRGKRZSA-N
MW429.42 g/mol
LogP2.11
Rot. Bonds3

About [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone

[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone (PubChem CID 170636484) has the molecular formula C17H18F3N5O3S and a molecular weight of 429.42 g/mol. Its IUPAC name is [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone
PubChem CID170636484
Molecular FormulaC17H18F3N5O3S
Molecular Weight429.42 g/mol
Exact Mass429.11
IUPAC Name[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1)N1CC[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C17H18F3N5O3S/c18-17(19,20)29(27,28)14-3-1-11(2-4-14)13-9-25(10-13)16(26)24-6-5-12(8-24)15-7-21-23-22-15/h1-4,7,12-13H,5-6,8-10H2,(H,21,22,23)/t12-/m0/s1
InChIKeyOWPLBFWMWMLUFD-LBPRGKRZSA-N
XLogP2.11
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636307
[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175974871
[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
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975339
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975341
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975398
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975399
[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 176889914
[3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636244
[3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636258
[3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636458
[3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175974827

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone?
The IUPAC name of [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone (CID 170636484) is [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone?
The canonical SMILES for [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1)N1CC[C@H](c2cn[nH]n2)C1.
What is the InChIKey of [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone?
The InChIKey is OWPLBFWMWMLUFD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18F3N5O3S/c18-17(19,20)29(27,28)14-3-1-11(2-4-14)13-9-25(10-13)16(26)24-6-5-12(8-24)15-7-21-23-22-15/h1-4,7,12-13H,5-6,8-10H2,(H,21,22,23)/t12-/m0/s1.
What are the key properties of [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone?
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone has a molecular weight of 429.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 170636484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).