4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide

C28H31FN4O2 — CID 67535749

IUPAC4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
SMILESCN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)C(=O)C1(c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C28H31FN4O2/c1-33(27(35)28(15-3-2-4-16-28)22-9-11-23(29)12-10-22)19-25(30)20-5-7-21(8-6-20)26(34)32-24-13-17-31-18-14-24/h5-14,17-18,25H,2-4,15-16,19,30H2,1H3,(H,31,32,34)
InChIKeyKBHBOSNXOAGUSS-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.83
Rot. Bonds7

About 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide

4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide (PubChem CID 67535749) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
PubChem CID67535749
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
SMILESCN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)C(=O)C1(c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C28H31FN4O2/c1-33(27(35)28(15-3-2-4-16-28)22-9-11-23(29)12-10-22)19-25(30)20-5-7-21(8-6-20)26(34)32-24-13-17-31-18-14-24/h5-14,17-18,25H,2-4,15-16,19,30H2,1H3,(H,31,32,34)
InChIKeyKBHBOSNXOAGUSS-UHFFFAOYSA-N
XLogP4.83
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide (CID 67535749) is 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide is CN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)C(=O)C1(c2ccc(F)cc2)CCCCC1.
What is the InChIKey of 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide?
The InChIKey is KBHBOSNXOAGUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-33(27(35)28(15-3-2-4-16-28)22-9-11-23(29)12-10-22)19-25(30)20-5-7-21(8-6-20)26(34)32-24-13-17-31-18-14-24/h5-14,17-18,25H,2-4,15-16,19,30H2,1H3,(H,31,32,34).
What are the key properties of 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide?
4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide has a molecular weight of 474.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 67535749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).