2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)

C25H33F6N3O8S — CID 118292237

About 2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118292237) has the molecular formula C25H33F6N3O8S and a molecular weight of 649.61 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118292237
• Molecular Formula: C25H33F6N3O8S
• Molecular Weight: 649.61 g/mol
• Exact Mass: 649.19
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCS(=O)(=O)N1CC(CC(=O)O)(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H31N3O4S.2C2HF3O2/c1-2-29(27,28)24-14-21(15-24,13-20(25)26)23-10-8-17(9-11-23)22-19-12-18(19)16-6-4-3-5-7-16;2*3-2(4,5)1(6)7/h3-7,17-19,22H,2,8-15H2,1H3,(H,25,26);2*(H,6,7)/t18-,19+;;/m0../s1
• InChIKey: LRNJQBLOPNSDEX-DPSPSOFVSA-N
• XLogP: 2.74
• TPSA: 164.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.61
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 118292237) is 2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is CCS(=O)(=O)N1CC(CC(=O)O)(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LRNJQBLOPNSDEX-DPSPSOFVSA-N. The full InChI is InChI=1S/C21H31N3O4S.2C2HF3O2/c1-2-29(27,28)24-14-21(15-24,13-20(25)26)23-10-8-17(9-11-23)22-19-12-18(19)16-6-4-3-5-7-16;2*3-2(4,5)1(6)7/h3-7,17-19,22H,2,8-15H2,1H3,(H,25,26);2*(H,6,7)/t18-,19+;;/m0../s1.

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 649.61 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118292237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).