2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

C27H40FN5O4 — CID 129309364

About 2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide (PubChem CID 129309364) has the molecular formula C27H40FN5O4 and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide
• PubChem CID: 129309364
• Molecular Formula: C27H40FN5O4
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.31
• IUPAC Name: 2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide
• SMILES: C=C(ONC(C)C(C)C)N1CCC(OCCOc2ccc(CC(=O)N(C)Cc3ccn[nH]3)c(F)c2)CC1
• InChI: InChI=1S/C27H40FN5O4/c1-19(2)20(3)31-37-21(4)33-12-9-24(10-13-33)35-14-15-36-25-7-6-22(26(28)17-25)16-27(34)32(5)18-23-8-11-29-30-23/h6-8,11,17,19-20,24,31H,4,9-10,12-16,18H2,1-3,5H3,(H,29,30)
• InChIKey: VAOXOAYZKWRKNZ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 91.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide?

The IUPAC name of 2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide (CID 129309364) is 2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide.

What is the SMILES notation for 2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide?

The canonical SMILES for 2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide is C=C(ONC(C)C(C)C)N1CCC(OCCOc2ccc(CC(=O)N(C)Cc3ccn[nH]3)c(F)c2)CC1.

What is the InChIKey of 2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide?

The InChIKey is VAOXOAYZKWRKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN5O4/c1-19(2)20(3)31-37-21(4)33-12-9-24(10-13-33)35-14-15-36-25-7-6-22(26(28)17-25)16-27(34)32(5)18-23-8-11-29-30-23/h6-8,11,17,19-20,24,31H,4,9-10,12-16,18H2,1-3,5H3,(H,29,30).

What are the key properties of 2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide?

2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide has a molecular weight of 517.65 g/mol, XLogP of 3.65, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-[1-[1-(3-methylbutan-2-ylamino)oxyethenyl]piperidin-4-yl]oxyethoxy]phenyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide is sourced from PubChem (CID 129309364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).