2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid

C27H37F2N3O5 — CID 59830734

About 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 59830734) has the molecular formula C27H37F2N3O5 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
• PubChem CID: 59830734
• Molecular Formula: C27H37F2N3O5
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.27
• IUPAC Name: 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
• SMILES: CCCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(OC(F)F)(C3)C2
• InChI: InChI=1S/C27H37F2N3O5/c1-2-8-36-25-20(5-6-21(30-25)32-7-3-4-16(15-32)11-22(33)34)24(35)31-23-18-9-17-10-19(23)14-27(12-17,13-18)37-26(28)29/h5-6,16-19,23,26H,2-4,7-15H2,1H3,(H,31,35)(H,33,34)/t16-,17?,18?,19?,23?,27?/m0/s1
• InChIKey: FALYWBCNJLYPKI-QATQZOJCSA-N
• XLogP: 4.48
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid (CID 59830734) is 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid is CCCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(OC(F)F)(C3)C2.

What is the InChIKey of 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid?

The InChIKey is FALYWBCNJLYPKI-QATQZOJCSA-N. The full InChI is InChI=1S/C27H37F2N3O5/c1-2-8-36-25-20(5-6-21(30-25)32-7-3-4-16(15-32)11-22(33)34)24(35)31-23-18-9-17-10-19(23)14-27(12-17,13-18)37-26(28)29/h5-6,16-19,23,26H,2-4,7-15H2,1H3,(H,31,35)(H,33,34)/t16-,17?,18?,19?,23?,27?/m0/s1.

What are the key properties of 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid?

2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 521.61 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 59830734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).