[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4R)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-4-carboxylate

C31H31Cl2F2N3O7S2 — CID 175207561

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4R)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-4-carboxylate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4R)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-4-carboxylate (PubChem CID 175207561) has the molecular formula C31H31Cl2F2N3O7S2 and a molecular weight of 730.64 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4R)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4R)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-4-carboxylate
• PubChem CID: 175207561
• Molecular Formula: C31H31Cl2F2N3O7S2
• Molecular Weight: 730.64 g/mol
• Exact Mass: 729.09
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4R)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-4-carboxylate
• SMILES: CN(C)C(=O)c1cccc(S(=O)(=O)N2CSC[C@H]2C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
• InChI: InChI=1S/C31H31Cl2F2N3O7S2/c1-37(2)29(39)20-4-3-5-21(10-20)47(41,42)38-17-46-16-25(38)30(40)44-27(12-22-23(32)13-36-14-24(22)33)19-8-9-26(45-31(34)35)28(11-19)43-15-18-6-7-18/h3-5,8-11,13-14,18,25,27,31H,6-7,12,15-17H2,1-2H3/t25-,27?/m0/s1
• InChIKey: PTYCSYDPMWFKHJ-PVCWFJFTSA-N
• XLogP: 6.07
• TPSA: 115.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.64
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4R)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-4-carboxylate (CID 175207561) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4R)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-4-carboxylate.

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

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4R)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-4-carboxylate is CN(C)C(=O)c1cccc(S(=O)(=O)N2CSC[C@H]2C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

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

The InChIKey is PTYCSYDPMWFKHJ-PVCWFJFTSA-N. The full InChI is InChI=1S/C31H31Cl2F2N3O7S2/c1-37(2)29(39)20-4-3-5-21(10-20)47(41,42)38-17-46-16-25(38)30(40)44-27(12-22-23(32)13-36-14-24(22)33)19-8-9-26(45-31(34)35)28(11-19)43-15-18-6-7-18/h3-5,8-11,13-14,18,25,27,31H,6-7,12,15-17H2,1-2H3/t25-,27?/m0/s1.

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4R)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 730.64 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4R)-3-[3-(dimethylcarbamoyl)phenyl]sulfonyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 175207561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).