4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide

C29H34ClFN2O4 — CID 171681147

IUPAC4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1)NC1CCC12CCN(C(=O)c1ccc(OCC3CC3)c(F)c1)CC2
InChIInChI=1S/C29H34ClFN2O4/c30-22-6-8-23(9-7-22)36-17-1-2-27(34)32-26-11-12-29(26)13-15-33(16-14-29)28(35)21-5-10-25(24(31)18-21)37-19-20-3-4-20/h5-10,18,20,26H,1-4,11-17,19H2,(H,32,34)
InChIKeyIBFUHBHEMZVMRY-UHFFFAOYSA-N
MW529.05 g/mol
LogP5.63
Rot. Bonds10

About 4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide

4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide (PubChem CID 171681147) has the molecular formula C29H34ClFN2O4 and a molecular weight of 529.05 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide
PubChem CID171681147
Molecular FormulaC29H34ClFN2O4
Molecular Weight529.05 g/mol
Exact Mass528.22
IUPAC Name4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1)NC1CCC12CCN(C(=O)c1ccc(OCC3CC3)c(F)c1)CC2
InChIInChI=1S/C29H34ClFN2O4/c30-22-6-8-23(9-7-22)36-17-1-2-27(34)32-26-11-12-29(26)13-15-33(16-14-29)28(35)21-5-10-25(24(31)18-21)37-19-20-3-4-20/h5-10,18,20,26H,1-4,11-17,19H2,(H,32,34)
InChIKeyIBFUHBHEMZVMRY-UHFFFAOYSA-N
XLogP5.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.05
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide (CID 171681147) is 4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide is O=C(CCCOc1ccc(Cl)cc1)NC1CCC12CCN(C(=O)c1ccc(OCC3CC3)c(F)c1)CC2.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide?
The InChIKey is IBFUHBHEMZVMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN2O4/c30-22-6-8-23(9-7-22)36-17-1-2-27(34)32-26-11-12-29(26)13-15-33(16-14-29)28(35)21-5-10-25(24(31)18-21)37-19-20-3-4-20/h5-10,18,20,26H,1-4,11-17,19H2,(H,32,34).
What are the key properties of 4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide?
4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide has a molecular weight of 529.05 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-[7-[4-(cyclopropylmethoxy)-3-fluorobenzoyl]-7-azaspiro[3.5]nonan-3-yl]butanamide is sourced from PubChem (CID 171681147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).