ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate

C28H34F3N5O6S — CID 71712179

IUPACethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C28H34F3N5O6S/c1-2-42-26(39)34-11-6-19(7-12-34)35-13-8-22(35)25(38)36-16-21(15-23(36)24(37)33-27(17-32)9-10-27)43(40,41)20-5-3-4-18(14-20)28(29,30)31/h3-5,14,19,21-23H,2,6-13,15-16H2,1H3,(H,33,37)/t21-,22?,23+/m1/s1
InChIKeyXSGAFAILMPTULN-CTDXOEGXSA-N
MW625.67 g/mol
LogP2.32
Rot. Bonds7

About ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate

ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 71712179) has the molecular formula C28H34F3N5O6S and a molecular weight of 625.67 g/mol. Its IUPAC name is ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID71712179
Molecular FormulaC28H34F3N5O6S
Molecular Weight625.67 g/mol
Exact Mass625.22
IUPAC Nameethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C28H34F3N5O6S/c1-2-42-26(39)34-11-6-19(7-12-34)35-13-8-22(35)25(38)36-16-21(15-23(36)24(37)33-27(17-32)9-10-27)43(40,41)20-5-3-4-18(14-20)28(29,30)31/h3-5,14,19,21-23H,2,6-13,15-16H2,1H3,(H,33,37)/t21-,22?,23+/m1/s1
InChIKeyXSGAFAILMPTULN-CTDXOEGXSA-N
XLogP2.32
TPSA140.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.67
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-tosylpyrrolidine-2-carboxamide
CID 71711360
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-(3-(trifluoromethyl)phenylsulfonyl)pyrrolidine-2-carboxamide
CID 71711362
ethyl 4-(2-((2S,4R)-4-(2-chlorophenylsulfonyl)-2-(1-cyanocyclopropylcarbamoyl)pyrrolidine-1-carbonyl)azetidin-1-yl)piperidine-1-carboxylate
CID 71712040
ethyl 4-(2-((2S,4R)-4-(2-chloro-4-fluorophenylsulfonyl)-2-(1-cyanocyclopropylcarbamoyl)pyrrolidine-1-carbonyl)azetidin-1-yl)piperidine-1-carboxylate
CID 71712043
ethyl 4-(2-((2S,4R)-2-(1-cyanocyclopropylcarbamoyl)-4-(3-(trifluoromethyl)phenylthio)pyrrolidine-1-carbonyl)azetidin-1-yl)piperidine-1-carboxylate
CID 71712113
ethyl 4-(2-((2S,4R)-4-(3-chlorophenylsulfonyl)-2-(1-cyanocyclopropylcarbamoyl)pyrrolidine-1-carbonyl)azetidin-1-yl)piperidine-1-carboxylate
CID 71712114
ethyl 4-(2-((2S,4R)-2-(1-cyanocyclopropylcarbamoyl)-4-tosylpyrrolidine-1-carbonyl)azetidin-1-yl)piperidine-1-carboxylate
CID 71712115
ethyl 4-(2-((2S,4R)-4-(4-chlorophenylsulfonyl)-2-(1-cyanocyclopropylcarbamoyl)pyrrolidine-1-carbonyl)azetidin-1-yl)piperidine-1-carboxylate
CID 71712177
N-(1-cyanocyclopropyl)-1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945022
(2S,4R)-1-(1-methyl-piperidine-4-carbonyl)-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid cyanomethyl-amide
CID 46947016
(2S,4R)-1-acetyl-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46947411
(2S,4R)-1-propionyl-4-(2-trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46947784

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (CID 71712179) is ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is XSGAFAILMPTULN-CTDXOEGXSA-N. The full InChI is InChI=1S/C28H34F3N5O6S/c1-2-42-26(39)34-11-6-19(7-12-34)35-13-8-22(35)25(38)36-16-21(15-23(36)24(37)33-27(17-32)9-10-27)43(40,41)20-5-3-4-18(14-20)28(29,30)31/h3-5,14,19,21-23H,2,6-13,15-16H2,1H3,(H,33,37)/t21-,22?,23+/m1/s1.
What are the key properties of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 625.67 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71712179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).