7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one

C34H32F3N3O3 — CID 177209220

IUPAC7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one
SMILESO=C1CC2(CCN(c3ccc(Nc4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3C(F)(F)F)CC2)C1
InChIInChI=1S/C34H32F3N3O3/c35-34(36,37)28-19-26(11-13-30(28)40-17-15-33(16-18-40)20-27(41)21-33)38-29-12-14-31(42-22-24-7-3-1-4-8-24)39-32(29)43-23-25-9-5-2-6-10-25/h1-14,19,38H,15-18,20-23H2
InChIKeyAUUFHNKKOWQHDD-UHFFFAOYSA-N
MW587.64 g/mol
LogP7.95
Rot. Bonds9

About 7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one

7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one (PubChem CID 177209220) has the molecular formula C34H32F3N3O3 and a molecular weight of 587.64 g/mol. Its IUPAC name is 7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one
PubChem CID177209220
Molecular FormulaC34H32F3N3O3
Molecular Weight587.64 g/mol
Exact Mass587.24
IUPAC Name7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one
SMILESO=C1CC2(CCN(c3ccc(Nc4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3C(F)(F)F)CC2)C1
InChIInChI=1S/C34H32F3N3O3/c35-34(36,37)28-19-26(11-13-30(28)40-17-15-33(16-18-40)20-27(41)21-33)38-29-12-14-31(42-22-24-7-3-1-4-8-24)39-32(29)43-23-25-9-5-2-6-10-25/h1-14,19,38H,15-18,20-23H2
InChIKeyAUUFHNKKOWQHDD-UHFFFAOYSA-N
XLogP7.95
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one?
The IUPAC name of 7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one (CID 177209220) is 7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one.
What is the SMILES notation for 7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one?
The canonical SMILES for 7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one is O=C1CC2(CCN(c3ccc(Nc4ccc(OCc5ccccc5)nc4OCc4ccccc4)cc3C(F)(F)F)CC2)C1.
What is the InChIKey of 7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one?
The InChIKey is AUUFHNKKOWQHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O3/c35-34(36,37)28-19-26(11-13-30(28)40-17-15-33(16-18-40)20-27(41)21-33)38-29-12-14-31(42-22-24-7-3-1-4-8-24)39-32(29)43-23-25-9-5-2-6-10-25/h1-14,19,38H,15-18,20-23H2.
What are the key properties of 7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one?
7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one has a molecular weight of 587.64 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-one is sourced from PubChem (CID 177209220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).