[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate

C34H37Cl2F2N3O8S — CID 122444422

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate (PubChem CID 122444422) has the molecular formula C34H37Cl2F2N3O8S and a molecular weight of 756.65 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate
• PubChem CID: 122444422
• Molecular Formula: C34H37Cl2F2N3O8S
• Molecular Weight: 756.65 g/mol
• Exact Mass: 755.16
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate
• SMILES: COc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1C(=O)N(C)C
• InChI: InChI=1S/C34H37Cl2F2N3O8S/c1-40(2)32(42)24-15-22(10-12-28(24)46-3)50(44,45)41-13-5-4-6-27(41)33(43)48-30(16-23-25(35)17-39-18-26(23)36)21-9-11-29(49-34(37)38)31(14-21)47-19-20-7-8-20/h9-12,14-15,17-18,20,27,30,34H,4-8,13,16,19H2,1-3H3/t27-,30-/m0/s1
• InChIKey: JMHNDMDUAUOAQS-FIBWVYCGSA-N
• XLogP: 6.56
• TPSA: 124.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.65
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate (CID 122444422) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate is COc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1C(=O)N(C)C.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate?

The InChIKey is JMHNDMDUAUOAQS-FIBWVYCGSA-N. The full InChI is InChI=1S/C34H37Cl2F2N3O8S/c1-40(2)32(42)24-15-22(10-12-28(24)46-3)50(44,45)41-13-5-4-6-27(41)33(43)48-30(16-23-25(35)17-39-18-26(23)36)21-9-11-29(49-34(37)38)31(14-21)47-19-20-7-8-20/h9-12,14-15,17-18,20,27,30,34H,4-8,13,16,19H2,1-3H3/t27-,30-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate has a molecular weight of 756.65 g/mol, XLogP of 6.56, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 122444422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).