(4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C21H18BrF7N2O3 — CID 156750170

About (4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 156750170) has the molecular formula C21H18BrF7N2O3 and a molecular weight of 559.28 g/mol. Its IUPAC name is (4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
• PubChem CID: 156750170
• Molecular Formula: C21H18BrF7N2O3
• Molecular Weight: 559.28 g/mol
• Exact Mass: 558.04
• IUPAC Name: (4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
• SMILES: Cc1cnc(Br)cc1NC(=O)C1O[C@@](C)(C(F)(F)F)[C@@H](C)C1c1ccc(F)c(F)c1OC(F)F
• InChI: InChI=1S/C21H18BrF7N2O3/c1-8-7-30-13(22)6-12(8)31-18(32)17-14(9(2)20(3,34-17)21(27,28)29)10-4-5-11(23)15(24)16(10)33-19(25)26/h4-7,9,14,17,19H,1-3H3,(H,30,31,32)/t9-,14?,17?,20+/m0/s1
• InChIKey: UQCLBWSKYAGQLH-IXYZVSBLSA-N
• XLogP: 6.11
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.28
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The IUPAC name of (4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 156750170) is (4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

What is the SMILES notation for (4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The canonical SMILES for (4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is Cc1cnc(Br)cc1NC(=O)C1O[C@@](C)(C(F)(F)F)[C@@H](C)C1c1ccc(F)c(F)c1OC(F)F.

What is the InChIKey of (4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

The InChIKey is UQCLBWSKYAGQLH-IXYZVSBLSA-N. The full InChI is InChI=1S/C21H18BrF7N2O3/c1-8-7-30-13(22)6-12(8)31-18(32)17-14(9(2)20(3,34-17)21(27,28)29)10-4-5-11(23)15(24)16(10)33-19(25)26/h4-7,9,14,17,19H,1-3H3,(H,30,31,32)/t9-,14?,17?,20+/m0/s1.

What are the key properties of (4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?

(4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 559.28 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-N-(2-bromo-5-methyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 156750170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).