[(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate

C24H25F5N2O5 — CID 175806247

About [(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate

[(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate (PubChem CID 175806247) has the molecular formula C24H25F5N2O5 and a molecular weight of 516.46 g/mol. Its IUPAC name is [(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate.

Molecular Properties

• Compound Name: [(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate
• PubChem CID: 175806247
• Molecular Formula: C24H25F5N2O5
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.17
• IUPAC Name: [(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate
• SMILES: COc1c([C@H]2[C@H](C(=O)Nc3ccnc([C@@H](C)OC(C)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
• InChI: InChI=1S/C24H25F5N2O5/c1-11-18(15-6-7-16(25)19(26)20(15)34-5)21(36-23(11,4)24(27,28)29)22(33)31-14-8-9-30-17(10-14)12(2)35-13(3)32/h6-12,18,21H,1-5H3,(H,30,31,33)/t11-,12+,18-,21+,23+/m0/s1
• InChIKey: FPOVIIJQEPDQRH-GSHGHHNHSA-N
• XLogP: 5.07
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.46
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate?

The IUPAC name of [(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate (CID 175806247) is [(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate.

What is the SMILES notation for [(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate?

The canonical SMILES for [(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate is COc1c([C@H]2[C@H](C(=O)Nc3ccnc([C@@H](C)OC(C)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.

What is the InChIKey of [(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate?

The InChIKey is FPOVIIJQEPDQRH-GSHGHHNHSA-N. The full InChI is InChI=1S/C24H25F5N2O5/c1-11-18(15-6-7-16(25)19(26)20(15)34-5)21(36-23(11,4)24(27,28)29)22(33)31-14-8-9-30-17(10-14)12(2)35-13(3)32/h6-12,18,21H,1-5H3,(H,30,31,33)/t11-,12+,18-,21+,23+/m0/s1.

What are the key properties of [(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate?

[(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate has a molecular weight of 516.46 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]ethyl] acetate is sourced from PubChem (CID 175806247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).