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

C22H25BrFN3O3 — CID 60524701

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
SMILESO=C(CNC(=O)NCc1ccc(F)cc1)NCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C22H25BrFN3O3/c23-18-3-1-2-17(12-18)22(8-10-30-11-9-22)15-27-20(28)14-26-21(29)25-13-16-4-6-19(24)7-5-16/h1-7,12H,8-11,13-15H2,(H,27,28)(H2,25,26,29)
InChIKeyBAWLOJCFNUUXMC-UHFFFAOYSA-N
MW478.36 g/mol
LogP3.25
Rot. Bonds7

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

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide (PubChem CID 60524701) has the molecular formula C22H25BrFN3O3 and a molecular weight of 478.36 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
PubChem CID60524701
Molecular FormulaC22H25BrFN3O3
Molecular Weight478.36 g/mol
Exact Mass477.11
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
SMILESO=C(CNC(=O)NCc1ccc(F)cc1)NCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C22H25BrFN3O3/c23-18-3-1-2-17(12-18)22(8-10-30-11-9-22)15-27-20(28)14-26-21(29)25-13-16-4-6-19(24)7-5-16/h1-7,12H,8-11,13-15H2,(H,27,28)(H2,25,26,29)
InChIKeyBAWLOJCFNUUXMC-UHFFFAOYSA-N
XLogP3.25
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
CID 60526265
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55890156
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55889121
2-(3-fluorophenyl)-N-[2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoylamino]ethyl]acetamide
CID 86874981
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-(furan-2-yl)propanamide
CID 55890019
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
CID 60524831
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 55889380
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]morpholine-3-carboxamide
CID 119738787

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide (CID 60524701) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide is O=C(CNC(=O)NCc1ccc(F)cc1)NCC1(c2cccc(Br)c2)CCOCC1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide?
The InChIKey is BAWLOJCFNUUXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN3O3/c23-18-3-1-2-17(12-18)22(8-10-30-11-9-22)15-27-20(28)14-26-21(29)25-13-16-4-6-19(24)7-5-16/h1-7,12H,8-11,13-15H2,(H,27,28)(H2,25,26,29).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide has a molecular weight of 478.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide is sourced from PubChem (CID 60524701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).