[4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate

C25H29F3N2O6 — CID 139466102

About [4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate

[4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate (PubChem CID 139466102) has the molecular formula C25H29F3N2O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is [4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
• PubChem CID: 139466102
• Molecular Formula: C25H29F3N2O6
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.20
• IUPAC Name: [4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)NC(C)C(=O)O[C@@H](C)[C@@H](C)c2ccccc2C(F)(F)F)c1OC(=O)C(C)C
• InChI: InChI=1S/C25H29F3N2O6/c1-13(2)23(32)36-21-19(34-6)11-12-29-20(21)22(31)30-15(4)24(33)35-16(5)14(3)17-9-7-8-10-18(17)25(26,27)28/h7-16H,1-6H3,(H,30,31)/t14-,15?,16+/m1/s1
• InChIKey: ODGITSKQCASNAY-TUOGLVOQSA-N
• XLogP: 4.52
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate?

The IUPAC name of [4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate (CID 139466102) is [4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate.

What is the SMILES notation for [4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate?

The canonical SMILES for [4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate is COc1ccnc(C(=O)NC(C)C(=O)O[C@@H](C)[C@@H](C)c2ccccc2C(F)(F)F)c1OC(=O)C(C)C.

What is the InChIKey of [4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate?

The InChIKey is ODGITSKQCASNAY-TUOGLVOQSA-N. The full InChI is InChI=1S/C25H29F3N2O6/c1-13(2)23(32)36-21-19(34-6)11-12-29-20(21)22(31)30-15(4)24(33)35-16(5)14(3)17-9-7-8-10-18(17)25(26,27)28/h7-16H,1-6H3,(H,30,31)/t14-,15?,16+/m1/s1.

What are the key properties of [4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate?

[4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate has a molecular weight of 510.51 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 139466102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).