trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C28H31FN2O5S — CID 163298134

About trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 163298134) has the molecular formula C28H31FN2O5S and a molecular weight of 526.63 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 163298134
• Molecular Formula: C28H31FN2O5S
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.19
• IUPAC Name: trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3sc(F)cc3CNC(=O)O[C@H](C)c3ccccc3)nc2C)C1
• InChI: InChI=1S/C28H31FN2O5S/c1-17-24(36-22-11-7-10-20(14-22)27(32)34-3)13-12-23(31-17)26-21(15-25(29)37-26)16-30-28(33)35-18(2)19-8-5-4-6-9-19/h4-6,8-9,12-13,15,18,20,22H,7,10-11,14,16H2,1-3H3,(H,30,33)/t18-,20+,22+/m1/s1
• InChIKey: NUQRZINZFBOZGH-CBQOVEMMSA-N
• XLogP: 6.36
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 163298134) is trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3sc(F)cc3CNC(=O)O[C@H](C)c3ccccc3)nc2C)C1.

What is the InChIKey of trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is NUQRZINZFBOZGH-CBQOVEMMSA-N. The full InChI is InChI=1S/C28H31FN2O5S/c1-17-24(36-22-11-7-10-20(14-22)27(32)34-3)13-12-23(31-17)26-21(15-25(29)37-26)16-30-28(33)35-18(2)19-8-5-4-6-9-19/h4-6,8-9,12-13,15,18,20,22H,7,10-11,14,16H2,1-3H3,(H,30,33)/t18-,20+,22+/m1/s1.

What are the key properties of trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[[[(1R)-1-phenylethoxy]carbonylamino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163298134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).