trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C26H31N5O5 — CID 146574449

About trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 146574449) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 146574449
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2CNC(=O)OC(C)c2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C26H31N5O5/c1-16-23(36-20-11-7-10-19(14-20)25(32)33)13-12-21(28-16)24-22(31(3)30-29-24)15-27-26(34)35-17(2)18-8-5-4-6-9-18/h4-6,8-9,12-13,17,19-20H,7,10-11,14-15H2,1-3H3,(H,27,34)(H,32,33)/t17?,19-,20-/m0/s1
• InChIKey: QFALHXGGTYGCMQ-MFUMQWNRSA-N
• XLogP: 4.20
• TPSA: 128.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 146574449) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNC(=O)OC(C)c2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is QFALHXGGTYGCMQ-MFUMQWNRSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-16-23(36-20-11-7-10-19(14-20)25(32)33)13-12-21(28-16)24-22(31(3)30-29-24)15-27-26(34)35-17(2)18-8-5-4-6-9-18/h4-6,8-9,12-13,17,19-20H,7,10-11,14-15H2,1-3H3,(H,27,34)(H,32,33)/t17?,19-,20-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 493.56 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146574449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).