4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide

C30H26FN3O3 — CID 51069774

IUPAC4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
SMILESCc1cccc(Oc2c(CN(Cc3ccco3)C(=O)c3ccc(F)cc3)c(-c3ccccc3)nn2C)c1
InChIInChI=1S/C30H26FN3O3/c1-21-8-6-11-25(18-21)37-30-27(28(32-33(30)2)22-9-4-3-5-10-22)20-34(19-26-12-7-17-36-26)29(35)23-13-15-24(31)16-14-23/h3-18H,19-20H2,1-2H3
InChIKeyMFEHUFMRSGRDLC-UHFFFAOYSA-N
MW495.55 g/mol
LogP6.76
Rot. Bonds8

About 4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide

4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide (PubChem CID 51069774) has the molecular formula C30H26FN3O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
PubChem CID51069774
Molecular FormulaC30H26FN3O3
Molecular Weight495.55 g/mol
Exact Mass495.20
IUPAC Name4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
SMILESCc1cccc(Oc2c(CN(Cc3ccco3)C(=O)c3ccc(F)cc3)c(-c3ccccc3)nn2C)c1
InChIInChI=1S/C30H26FN3O3/c1-21-8-6-11-25(18-21)37-30-27(28(32-33(30)2)22-9-4-3-5-10-22)20-34(19-26-12-7-17-36-26)29(35)23-13-15-24(31)16-14-23/h3-18H,19-20H2,1-2H3
InChIKeyMFEHUFMRSGRDLC-UHFFFAOYSA-N
XLogP6.76
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
CID 51069766
N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 51069199
N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 51069810
N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
CID 51069802
2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136470
(2R)-1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 93219542
4-fluoro-N-(furan-2-ylmethyl)-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 46028479
N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-fluoro-N-propylbenzamide
CID 51069649
2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 51069817
3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid
CID 46042318
3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069229
4-fluoro-N-(furan-2-ylmethyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46153491

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide (CID 51069774) is 4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide is Cc1cccc(Oc2c(CN(Cc3ccco3)C(=O)c3ccc(F)cc3)c(-c3ccccc3)nn2C)c1.
What is the InChIKey of 4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide?
The InChIKey is MFEHUFMRSGRDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O3/c1-21-8-6-11-25(18-21)37-30-27(28(32-33(30)2)22-9-4-3-5-10-22)20-34(19-26-12-7-17-36-26)29(35)23-13-15-24(31)16-14-23/h3-18H,19-20H2,1-2H3.
What are the key properties of 4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide?
4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide has a molecular weight of 495.55 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 51069774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).