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

C30H30Cl2F2N2O4 — CID 71174383

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-benzylpyrrolidine-2-carboxylate (PubChem CID 71174383) has the molecular formula C30H30Cl2F2N2O4 and a molecular weight of 591.48 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-benzylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-benzylpyrrolidine-2-carboxylate
• PubChem CID: 71174383
• Molecular Formula: C30H30Cl2F2N2O4
• Molecular Weight: 591.48 g/mol
• Exact Mass: 590.16
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-benzylpyrrolidine-2-carboxylate
• SMILES: O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1CCCN1Cc1ccccc1
• InChI: InChI=1S/C30H30Cl2F2N2O4/c31-23-15-35-16-24(32)22(23)14-27(21-10-11-26(40-30(33)34)28(13-21)38-18-20-8-9-20)39-29(37)25-7-4-12-36(25)17-19-5-2-1-3-6-19/h1-3,5-6,10-11,13,15-16,20,25,27,30H,4,7-9,12,14,17-18H2/t25-,27-/m0/s1
• InChIKey: UDACOGCGAQBTIQ-BDYUSTAISA-N
• XLogP: 7.27
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.48
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-benzylpyrrolidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-benzylpyrrolidine-2-carboxylate (CID 71174383) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-benzylpyrrolidine-2-carboxylate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-benzylpyrrolidine-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1CCCN1Cc1ccccc1.

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

The InChIKey is UDACOGCGAQBTIQ-BDYUSTAISA-N. The full InChI is InChI=1S/C30H30Cl2F2N2O4/c31-23-15-35-16-24(32)22(23)14-27(21-10-11-26(40-30(33)34)28(13-21)38-18-20-8-9-20)39-29(37)25-7-4-12-36(25)17-19-5-2-1-3-6-19/h1-3,5-6,10-11,13,15-16,20,25,27,30H,4,7-9,12,14,17-18H2/t25-,27-/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-benzylpyrrolidine-2-carboxylate has a molecular weight of 591.48 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 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-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 71174383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).