N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide

C28H31FN4O — CID 25218559

IUPACN-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide
SMILESNc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIInChI=1S/C28H31FN4O/c29-24-9-6-21(7-10-24)23-8-11-25(30)26(18-23)32-27(34)22-4-2-20(3-5-22)19-33-16-13-28(14-17-33)12-1-15-31-28/h2-11,18,31H,1,12-17,19,30H2,(H,32,34)
InChIKeyPBXLDWBAQBIJOC-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.05
Rot. Bonds5

About N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide (PubChem CID 25218559) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide
PubChem CID25218559
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide
SMILESNc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIInChI=1S/C28H31FN4O/c29-24-9-6-21(7-10-24)23-8-11-25(30)26(18-23)32-27(34)22-4-2-20(3-5-22)19-33-16-13-28(14-17-33)12-1-15-31-28/h2-11,18,31H,1,12-17,19,30H2,(H,32,34)
InChIKeyPBXLDWBAQBIJOC-UHFFFAOYSA-N
XLogP5.05
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide?
The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide (CID 25218559) is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide.
What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide?
The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide is Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1.
What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide?
The InChIKey is PBXLDWBAQBIJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c29-24-9-6-21(7-10-24)23-8-11-25(30)26(18-23)32-27(34)22-4-2-20(3-5-22)19-33-16-13-28(14-17-33)12-1-15-31-28/h2-11,18,31H,1,12-17,19,30H2,(H,32,34).
What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide?
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide has a molecular weight of 458.58 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide is sourced from PubChem (CID 25218559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).