trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C28H34FN5O5 — CID 138719951

About trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 138719951) has the molecular formula C28H34FN5O5 and a molecular weight of 539.61 g/mol. Its IUPAC name is trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 138719951
• Molecular Formula: C28H34FN5O5
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.25
• IUPAC Name: trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: Cc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1O[C@H]1CCC[C@](F)(C(=O)OC(C)C)C1
• InChI: InChI=1S/C28H34FN5O5/c1-18(2)38-26(35)28(29)14-8-11-21(15-28)39-24-13-12-22(31-19(24)3)25-23(34(4)33-32-25)16-30-27(36)37-17-20-9-6-5-7-10-20/h5-7,9-10,12-13,18,21H,8,11,14-17H2,1-4H3,(H,30,36)/t21-,28+/m0/s1
• InChIKey: BGDXVXGAFGSTLJ-RBTNQOKQSA-N
• XLogP: 4.59
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 138719951) is trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is Cc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1O[C@H]1CCC[C@](F)(C(=O)OC(C)C)C1.

What is the InChIKey of trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is BGDXVXGAFGSTLJ-RBTNQOKQSA-N. The full InChI is InChI=1S/C28H34FN5O5/c1-18(2)38-26(35)28(29)14-8-11-21(15-28)39-24-13-12-22(31-19(24)3)25-23(34(4)33-32-25)16-30-27(36)37-17-20-9-6-5-7-10-20/h5-7,9-10,12-13,18,21H,8,11,14-17H2,1-4H3,(H,30,36)/t21-,28+/m0/s1.

What are the key properties of trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 138719951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).