[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate

C30H30Cl2F2N2O6S — CID 175012357

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate (PubChem CID 175012357) has the molecular formula C30H30Cl2F2N2O6S and a molecular weight of 655.55 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate
• PubChem CID: 175012357
• Molecular Formula: C30H30Cl2F2N2O6S
• Molecular Weight: 655.55 g/mol
• Exact Mass: 654.12
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate
• SMILES: O=C(OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(CC2CNCCS2(=O)=O)cc1
• InChI: InChI=1S/C30H30Cl2F2N2O6S/c31-24-15-36-16-25(32)23(24)13-27(21-7-8-26(42-30(33)34)28(12-21)40-17-19-1-2-19)41-29(37)20-5-3-18(4-6-20)11-22-14-35-9-10-43(22,38)39/h3-8,12,15-16,19,22,27,30,35H,1-2,9-11,13-14,17H2
• InChIKey: LJQAHLYCXOKHRJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.55
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate (CID 175012357) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate is O=C(OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(CC2CNCCS2(=O)=O)cc1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate?

The InChIKey is LJQAHLYCXOKHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2F2N2O6S/c31-24-15-36-16-25(32)23(24)13-27(21-7-8-26(42-30(33)34)28(12-21)40-17-19-1-2-19)41-29(37)20-5-3-18(4-6-20)11-22-14-35-9-10-43(22,38)39/h3-8,12,15-16,19,22,27,30,35H,1-2,9-11,13-14,17H2.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate has a molecular weight of 655.55 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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] 4-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]benzoate is sourced from PubChem (CID 175012357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).