methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate

C23H21F7N2O5 — CID 156545982

About methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate

methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate (PubChem CID 156545982) has the molecular formula C23H21F7N2O5 and a molecular weight of 538.42 g/mol. Its IUPAC name is methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate
• PubChem CID: 156545982
• Molecular Formula: C23H21F7N2O5
• Molecular Weight: 538.42 g/mol
• Exact Mass: 538.13
• IUPAC Name: methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate
• SMILES: COC(=O)c1cc(NC(=O)C2O[C@@](C)(C(F)(F)F)[C@@H](C)C2c2ccc(F)c(F)c2OC(F)F)c(C)cn1
• InChI: InChI=1S/C23H21F7N2O5/c1-9-8-31-14(20(34)35-4)7-13(9)32-19(33)18-15(10(2)22(3,37-18)23(28,29)30)11-5-6-12(24)16(25)17(11)36-21(26)27/h5-8,10,15,18,21H,1-4H3,(H,31,32,33)/t10-,15?,18?,22+/m0/s1
• InChIKey: VFKXZRADLNXXQR-GZQLTRSBSA-N
• XLogP: 5.13
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.42
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate?

The IUPAC name of methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate (CID 156545982) is methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate.

What is the SMILES notation for methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate?

The canonical SMILES for methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate is COC(=O)c1cc(NC(=O)C2O[C@@](C)(C(F)(F)F)[C@@H](C)C2c2ccc(F)c(F)c2OC(F)F)c(C)cn1.

What is the InChIKey of methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate?

The InChIKey is VFKXZRADLNXXQR-GZQLTRSBSA-N. The full InChI is InChI=1S/C23H21F7N2O5/c1-9-8-31-14(20(34)35-4)7-13(9)32-19(33)18-15(10(2)22(3,37-18)23(28,29)30)11-5-6-12(24)16(25)17(11)36-21(26)27/h5-8,10,15,18,21H,1-4H3,(H,31,32,33)/t10-,15?,18?,22+/m0/s1.

What are the key properties of methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate?

methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate has a molecular weight of 538.42 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate is sourced from PubChem (CID 156545982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).