3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H20F2N4O2 — CID 45179406

IUPAC3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)C1CC(Cc2cccc(F)c2)=NO1
InChIInChI=1S/C22H20F2N4O2/c1-27(13-16-12-25-28(14-16)20-7-5-17(23)6-8-20)22(29)21-11-19(26-30-21)10-15-3-2-4-18(24)9-15/h2-9,12,14,21H,10-11,13H2,1H3
InChIKeySYXINZKAXRZQME-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.50
Rot. Bonds6

About 3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 45179406) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID45179406
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)C1CC(Cc2cccc(F)c2)=NO1
InChIInChI=1S/C22H20F2N4O2/c1-27(13-16-12-25-28(14-16)20-7-5-17(23)6-8-20)22(29)21-11-19(26-30-21)10-15-3-2-4-18(24)9-15/h2-9,12,14,21H,10-11,13H2,1H3
InChIKeySYXINZKAXRZQME-UHFFFAOYSA-N
XLogP3.50
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-3-[(3-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42371674
(5R)-3-[(3-chlorophenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42500129
N-benzyl-3-(4-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619660
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45197203
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrrolidin-1-ylcyclopentane-1-carboxamide
CID 70712085
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CID 42461995
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-3-(2-methyl-6-oxo-1-pyridinyl)propanamide
CID 70761761
2-(4-fluorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961646
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]morpholine-3-carboxamide
CID 119694754
(5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42169616
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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 45179406) is 3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)C1CC(Cc2cccc(F)c2)=NO1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is SYXINZKAXRZQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-27(13-16-12-25-28(14-16)20-7-5-17(23)6-8-20)22(29)21-11-19(26-30-21)10-15-3-2-4-18(24)9-15/h2-9,12,14,21H,10-11,13H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 410.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 45179406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).