trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C24H33N5O5 — CID 149002041

About trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 149002041) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 149002041
• Molecular Formula: C24H33N5O5
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.25
• IUPAC Name: trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(-c2nnn(C)c2COC(=O)N(C)C2CCCC2)cnc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C24H33N5O5/c1-15-11-17(13-25-22(15)34-19-10-6-7-16(12-19)23(30)31)21-20(29(3)27-26-21)14-33-24(32)28(2)18-8-4-5-9-18/h11,13,16,18-19H,4-10,12,14H2,1-3H3,(H,30,31)/t16-,19-/m0/s1
• InChIKey: PZVPBCQEJUWAPD-LPHOPBHVSA-N
• XLogP: 3.72
• TPSA: 119.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 149002041) is trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1cc(-c2nnn(C)c2COC(=O)N(C)C2CCCC2)cnc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is PZVPBCQEJUWAPD-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-15-11-17(13-25-22(15)34-19-10-6-7-16(12-19)23(30)31)21-20(29(3)27-26-21)14-33-24(32)28(2)18-8-4-5-9-18/h11,13,16,18-19H,4-10,12,14H2,1-3H3,(H,30,31)/t16-,19-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 471.56 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 149002041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).