3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide

C24H25ClFN3O2 — CID 17409873

IUPAC3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccc1CN1CCCCC1
InChIInChI=1S/C24H25ClFN3O2/c1-16-21(23(28-31-16)22-19(25)10-7-11-20(22)26)24(30)27-14-17-8-3-4-9-18(17)15-29-12-5-2-6-13-29/h3-4,7-11H,2,5-6,12-15H2,1H3,(H,27,30)
InChIKeyHJEDBEXJJJEVQA-UHFFFAOYSA-N
MW441.93 g/mol
LogP5.36
Rot. Bonds6

About 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide (PubChem CID 17409873) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
PubChem CID17409873
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccc1CN1CCCCC1
InChIInChI=1S/C24H25ClFN3O2/c1-16-21(23(28-31-16)22-19(25)10-7-11-20(22)26)24(30)27-14-17-8-3-4-9-18(17)15-29-12-5-2-6-13-29/h3-4,7-11H,2,5-6,12-15H2,1H3,(H,27,30)
InChIKeyHJEDBEXJJJEVQA-UHFFFAOYSA-N
XLogP5.36
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-[(2-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209694
3-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 986975
N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 46232351
3-(2-chloro-6-fluorophenyl)-5-methyl-N-prop-2-ynyl-1,2-oxazole-4-carboxamide
CID 5122625
N-(2-acetamidoethyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35052691
3-(2-chloro-6-fluorophenyl)-N-[(3-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209822
3-(2-fluorophenyl)-5-methyl-N-(2-piperidin-1-ylethyl)-1,2-oxazole-4-carboxamide
CID 50805656
3-(2-chloro-6-fluorophenyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 46474617
3-(2-chloro-6-fluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 33305648
N-[(2-chloro-6-fluorophenyl)methyl]-3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 118753306
3-(2-chloro-6-fluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 46590142
2-(2-chloro-6-fluorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9142509

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide (CID 17409873) is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccc1CN1CCCCC1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide?
The InChIKey is HJEDBEXJJJEVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O2/c1-16-21(23(28-31-16)22-19(25)10-7-11-20(22)26)24(30)27-14-17-8-3-4-9-18(17)15-29-12-5-2-6-13-29/h3-4,7-11H,2,5-6,12-15H2,1H3,(H,27,30).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 441.93 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 17409873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).