2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid

C29H35FN2O5S — CID 175841340

IUPAC2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid
SMILESFc1ccc(C2(CCNCc3ccccc3-c3ccncc3)CCOC3(CCCC3)C2)cc1.O=S(=O)(O)O
InChIInChI=1S/C29H33FN2O.H2O4S/c30-26-9-7-25(8-10-26)28(16-20-33-29(22-28)13-3-4-14-29)15-19-32-21-24-5-1-2-6-27(24)23-11-17-31-18-12-23;1-5(2,3)4/h1-2,5-12,17-18,32H,3-4,13-16,19-22H2;(H2,1,2,3,4)
InChIKeyNGNHKUVQPFCCLR-UHFFFAOYSA-N
MW542.67 g/mol
LogP5.78
Rot. Bonds7

About 2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid

2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid (PubChem CID 175841340) has the molecular formula C29H35FN2O5S and a molecular weight of 542.67 g/mol. Its IUPAC name is 2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid.

Molecular Properties

Compound Name2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid
PubChem CID175841340
Molecular FormulaC29H35FN2O5S
Molecular Weight542.67 g/mol
Exact Mass542.23
IUPAC Name2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid
SMILESFc1ccc(C2(CCNCc3ccccc3-c3ccncc3)CCOC3(CCCC3)C2)cc1.O=S(=O)(O)O
InChIInChI=1S/C29H33FN2O.H2O4S/c30-26-9-7-25(8-10-26)28(16-20-33-29(22-28)13-3-4-14-29)15-19-32-21-24-5-1-2-6-27(24)23-11-17-31-18-12-23;1-5(2,3)4/h1-2,5-12,17-18,32H,3-4,13-16,19-22H2;(H2,1,2,3,4)
InChIKeyNGNHKUVQPFCCLR-UHFFFAOYSA-N
XLogP5.78
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid?
The IUPAC name of 2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid (CID 175841340) is 2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid.
What is the SMILES notation for 2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid?
The canonical SMILES for 2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid is Fc1ccc(C2(CCNCc3ccccc3-c3ccncc3)CCOC3(CCCC3)C2)cc1.O=S(=O)(O)O.
What is the InChIKey of 2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid?
The InChIKey is NGNHKUVQPFCCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O.H2O4S/c30-26-9-7-25(8-10-26)28(16-20-33-29(22-28)13-3-4-14-29)15-19-32-21-24-5-1-2-6-27(24)23-11-17-31-18-12-23;1-5(2,3)4/h1-2,5-12,17-18,32H,3-4,13-16,19-22H2;(H2,1,2,3,4).
What are the key properties of 2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid?
2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid has a molecular weight of 542.67 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(2-pyridin-4-ylphenyl)methyl]ethanamine;sulfuric acid is sourced from PubChem (CID 175841340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).