ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide

C28H35FN4O — CID 90791279

IUPACethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide
SMILESCC.CC.O=C(CNCCn1cncc1Cc1cccc(F)c1)Nc1cccc2ccccc12
InChIInChI=1S/C24H23FN4O.2C2H6/c25-20-8-3-5-18(13-20)14-21-15-27-17-29(21)12-11-26-16-24(30)28-23-10-4-7-19-6-1-2-9-22(19)23;2*1-2/h1-10,13,15,17,26H,11-12,14,16H2,(H,28,30);2*1-2H3
InChIKeyDNVUVSMRLMBOBB-UHFFFAOYSA-N
MW462.61 g/mol
LogP6.05
Rot. Bonds8

About ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide

ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide (PubChem CID 90791279) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Nameethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide
PubChem CID90791279
Molecular FormulaC28H35FN4O
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC Nameethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide
SMILESCC.CC.O=C(CNCCn1cncc1Cc1cccc(F)c1)Nc1cccc2ccccc12
InChIInChI=1S/C24H23FN4O.2C2H6/c25-20-8-3-5-18(13-20)14-21-15-27-17-29(21)12-11-26-16-24(30)28-23-10-4-7-19-6-1-2-9-22(19)23;2*1-2/h1-10,13,15,17,26H,11-12,14,16H2,(H,28,30);2*1-2H3
InChIKeyDNVUVSMRLMBOBB-UHFFFAOYSA-N
XLogP6.05
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]benzamide
CID 34231408
ethane;1-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-3-[2-(2-methylphenoxy)phenyl]urea
CID 91291026
ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate
CID 90980273
2-(3-fluorophenyl)-N-(4-methyl-3-pyridinyl)acetamide
CID 154859403
N-(2-chlorophenyl)-2-[(3-fluorophenyl)methylamino]acetamide
CID 28970696
N-naphthalen-1-yl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 4852522
2-[ethyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27201362
ethane;5-ethyl-1-[(3-fluorophenyl)methyl]imidazole
CID 91389513
N-[2-(naphthalen-1-ylamino)-2-oxoethyl]-2-phenylacetamide
CID 24637856
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
ethane;2-(2-hydroxyethylamino)-N-(7-hydroxynaphthalen-1-yl)acetamide
CID 91324175
2-(3-fluorophenyl)-N-quinolin-5-ylacetamide
CID 17391782

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide?
The IUPAC name of ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide (CID 90791279) is ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide?
The canonical SMILES for ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide is CC.CC.O=C(CNCCn1cncc1Cc1cccc(F)c1)Nc1cccc2ccccc12.
What is the InChIKey of ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide?
The InChIKey is DNVUVSMRLMBOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O.2C2H6/c25-20-8-3-5-18(13-20)14-21-15-27-17-29(21)12-11-26-16-24(30)28-23-10-4-7-19-6-1-2-9-22(19)23;2*1-2/h1-10,13,15,17,26H,11-12,14,16H2,(H,28,30);2*1-2H3.
What are the key properties of ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide?
ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide has a molecular weight of 462.61 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[5-[(3-fluorophenyl)methyl]imidazol-1-yl]ethylamino]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 90791279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).