1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C25H22ClFN3O3+ — CID 123391483

IUPAC1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(-c3ccc(F)[n+](C)c3)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C25H21ClFN3O3/c1-15-23(28-25(31)32-16(2)20-6-4-5-7-21(20)26)24(33-29-15)18-10-8-17(9-11-18)19-12-13-22(27)30(3)14-19/h4-14,16H,1-3H3/p+1
InChIKeyVZHWJJCGVDIZSS-UHFFFAOYSA-O
MW466.92 g/mol
LogP6.24
Rot. Bonds5

About 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 123391483) has the molecular formula C25H22ClFN3O3+ and a molecular weight of 466.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID123391483
Molecular FormulaC25H22ClFN3O3+
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(-c3ccc(F)[n+](C)c3)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C25H21ClFN3O3/c1-15-23(28-25(31)32-16(2)20-6-4-5-7-21(20)26)24(33-29-15)18-10-8-17(9-11-18)19-12-13-22(27)30(3)14-19/h4-14,16H,1-3H3/p+1
InChIKeyVZHWJJCGVDIZSS-UHFFFAOYSA-O
XLogP6.24
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
1-(2-chlorophenyl)ethyl N-[5-(4-cyanophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279580
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate
CID 78057728
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 71265643
4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid
CID 71266655
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
CID 22279646
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate
CID 71267142
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-3-carboxylic acid
CID 78057960

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 123391483) is 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(-c3ccc(F)[n+](C)c3)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is VZHWJJCGVDIZSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21ClFN3O3/c1-15-23(28-25(31)32-16(2)20-6-4-5-7-21(20)26)24(33-29-15)18-10-8-17(9-11-18)19-12-13-22(27)30(3)14-19/h4-14,16H,1-3H3/p+1.
What are the key properties of 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 466.92 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 123391483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).