trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide

C28H40N4O2 — CID 121345749

About trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide

trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide (PubChem CID 121345749) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide
• PubChem CID: 121345749
• Molecular Formula: C28H40N4O2
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.32
• IUPAC Name: trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide
• SMILES: COC1C[C@@H](C(=O)Nc2ccc(C)cc2C)[C@H](c2nnc(C3CC(CC(C)C)C3)n2C2CC2)C1
• InChI: InChI=1S/C28H40N4O2/c1-16(2)10-19-12-20(13-19)26-30-31-27(32(26)21-7-8-21)23-14-22(34-5)15-24(23)28(33)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,19-24H,7-8,10,12-15H2,1-5H3,(H,29,33)/t19?,20?,22?,23-,24-/m1/s1
• InChIKey: BHQKHZFFGKUZEN-GQIDSGHNSA-N
• XLogP: 5.92
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide (CID 121345749) is trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide is COC1C[C@@H](C(=O)Nc2ccc(C)cc2C)[C@H](c2nnc(C3CC(CC(C)C)C3)n2C2CC2)C1.

What is the InChIKey of trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide?

The InChIKey is BHQKHZFFGKUZEN-GQIDSGHNSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-16(2)10-19-12-20(13-19)26-30-31-27(32(26)21-7-8-21)23-14-22(34-5)15-24(23)28(33)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,19-24H,7-8,10,12-15H2,1-5H3,(H,29,33)/t19?,20?,22?,23-,24-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide?

trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide has a molecular weight of 464.65 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 121345749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).