2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide

C23H27F2N3O3 — CID 86874981

IUPAC2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide
SMILESO=C(Cc1cccc(F)c1)NCCNC(=O)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C23H27F2N3O3/c24-19-6-4-18(5-7-19)23(8-12-31-13-9-23)16-28-22(30)27-11-10-26-21(29)15-17-2-1-3-20(25)14-17/h1-7,14H,8-13,15-16H2,(H,26,29)(H2,27,28,30)
InChIKeyXFKHHGWCZVCIDR-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.67
Rot. Bonds8

About 2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide

2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide (PubChem CID 86874981) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide
PubChem CID86874981
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide
SMILESO=C(Cc1cccc(F)c1)NCCNC(=O)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C23H27F2N3O3/c24-19-6-4-18(5-7-19)23(8-12-31-13-9-23)16-28-22(30)27-11-10-26-21(29)15-17-2-1-3-20(25)14-17/h1-7,14H,8-13,15-16H2,(H,26,29)(H2,27,28,30)
InChIKeyXFKHHGWCZVCIDR-UHFFFAOYSA-N
XLogP2.67
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-(3-methylphenyl)acetamide
CID 27450137
3-fluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450060
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,6-dimethylbenzamide
CID 71869222
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methyl-1H-indol-3-yl)ethyl]urea
CID 86888355
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 86838192
2-(3-fluorophenyl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]acetamide
CID 124679635
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 60524701
2-(4-fluorophenyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylpropanamide
CID 46976047
3,4-difluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450150

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide (CID 86874981) is 2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide is O=C(Cc1cccc(F)c1)NCCNC(=O)NCC1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide?
The InChIKey is XFKHHGWCZVCIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c24-19-6-4-18(5-7-19)23(8-12-31-13-9-23)16-28-22(30)27-11-10-26-21(29)15-17-2-1-3-20(25)14-17/h1-7,14H,8-13,15-16H2,(H,26,29)(H2,27,28,30).
What are the key properties of 2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide?
2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide has a molecular weight of 431.48 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide is sourced from PubChem (CID 86874981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).