N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide

C26H30FN3O2 — CID 129455362

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCc1cc(C)n(CCNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)n1
InChIInChI=1S/C26H30FN3O2/c1-19-15-20(2)30(29-19)12-11-28-25(31)26(9-13-32-14-10-26)18-21-5-3-6-22(16-21)23-7-4-8-24(27)17-23/h3-8,15-17H,9-14,18H2,1-2H3,(H,28,31)
InChIKeyIBTQZCAUZOOLCS-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.46
Rot. Bonds7

About N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide

N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide (PubChem CID 129455362) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
PubChem CID129455362
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCc1cc(C)n(CCNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)n1
InChIInChI=1S/C26H30FN3O2/c1-19-15-20(2)30(29-19)12-11-28-25(31)26(9-13-32-14-10-26)18-21-5-3-6-22(16-21)23-7-4-8-24(27)17-23/h3-8,15-17H,9-14,18H2,1-2H3,(H,28,31)
InChIKeyIBTQZCAUZOOLCS-UHFFFAOYSA-N
XLogP4.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110075927
N-(2-morpholin-4-ylethyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110088142
N-(2-acetamidoethyl)-4-[[3-(3,5-dimethylphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129455278
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082374
4-[[3-(3-fluorophenyl)phenyl]methyl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 129454122
N-[(4-fluorophenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129458157
4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(3-methoxypropyl)oxane-4-carboxamide
CID 110085030
N-ethyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082361
N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129459873
N-(2-phenylethyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 129455017
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
CID 124938700
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 110215427

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide (CID 129455362) is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide is Cc1cc(C)n(CCNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide?
The InChIKey is IBTQZCAUZOOLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-19-15-20(2)30(29-19)12-11-28-25(31)26(9-13-32-14-10-26)18-21-5-3-6-22(16-21)23-7-4-8-24(27)17-23/h3-8,15-17H,9-14,18H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 435.54 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(3-fluorophenyl)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 129455362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).