N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide

C30H45FN4O5 — CID 175857831

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide (PubChem CID 175857831) has the molecular formula C30H45FN4O5 and a molecular weight of 560.71 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 175857831
• Molecular Formula: C30H45FN4O5
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.34
• IUPAC Name: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide
• SMILES: CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(CN4CCC(C(=O)NC(CO)(CO)CO)CC4)cc1F)(C3)C2
• InChI: InChI=1S/C30H45FN4O5/c1-27-10-21-11-28(2,14-27)16-29(12-21,15-27)34-26(40)32-24-4-3-20(9-23(24)31)13-35-7-5-22(6-8-35)25(39)33-30(17-36,18-37)19-38/h3-4,9,21-22,36-38H,5-8,10-19H2,1-2H3,(H,33,39)(H2,32,34,40)
• InChIKey: DZJVBQRAKGSQFJ-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 134.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide (CID 175857831) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide is CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(CN4CCC(C(=O)NC(CO)(CO)CO)CC4)cc1F)(C3)C2.

What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide?

The InChIKey is DZJVBQRAKGSQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN4O5/c1-27-10-21-11-28(2,14-27)16-29(12-21,15-27)34-26(40)32-24-4-3-20(9-23(24)31)13-35-7-5-22(6-8-35)25(39)33-30(17-36,18-37)19-38/h3-4,9,21-22,36-38H,5-8,10-19H2,1-2H3,(H,33,39)(H2,32,34,40).

What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide?

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide has a molecular weight of 560.71 g/mol, XLogP of 2.74, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 175857831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).