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

C28H34F3N5O4S — CID 71712113

IUPACethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](Sc3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C28H34F3N5O4S/c1-2-40-26(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)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
InChIKeyYOOAQZIOEAHGEH-CTDXOEGXSA-N
MW593.67 g/mol
LogP3.63
Rot. Bonds7

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

ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 71712113) has the molecular formula C28H34F3N5O4S and a molecular weight of 593.67 g/mol. Its IUPAC name is ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID71712113
Molecular FormulaC28H34F3N5O4S
Molecular Weight593.67 g/mol
Exact Mass593.23
IUPAC Nameethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](Sc3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C28H34F3N5O4S/c1-2-40-26(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)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
InChIKeyYOOAQZIOEAHGEH-CTDXOEGXSA-N
XLogP3.63
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.67
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-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]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (CID 71712113) is ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-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]sulfanylpyrrolidine-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]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](Sc3cccc(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]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is YOOAQZIOEAHGEH-CTDXOEGXSA-N. The full InChI is InChI=1S/C28H34F3N5O4S/c1-2-40-26(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)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]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 593.67 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71712113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).