3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide

C28H28FN3O2 — CID 19286039

IUPAC3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(OCc2cccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)c2)cc1
InChIInChI=1S/C28H28FN3O2/c1-28(2,3)23-11-13-24(14-12-23)34-19-20-7-6-9-21(17-20)27(33)30-26-15-16-32(31-26)18-22-8-4-5-10-25(22)29/h4-17H,18-19H2,1-3H3,(H,30,31,33)
InChIKeyNTRHXQFLGZWZDR-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.20
Rot. Bonds7

About 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide

3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19286039) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID19286039
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(OCc2cccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)c2)cc1
InChIInChI=1S/C28H28FN3O2/c1-28(2,3)23-11-13-24(14-12-23)34-19-20-7-6-9-21(17-20)27(33)30-26-15-16-32(31-26)18-22-8-4-5-10-25(22)29/h4-17H,18-19H2,1-3H3,(H,30,31,33)
InChIKeyNTRHXQFLGZWZDR-UHFFFAOYSA-N
XLogP6.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403024
3-[(4-ethoxyphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzamide
CID 19394881
3-[(4-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19283686
3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286735
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19285860
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19283696
3-[(3-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284828
4-[(4-fluorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284891
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-bromophenoxy)methyl]benzamide
CID 19287484
3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286553
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19403127
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19403120

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19286039) is 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide is CC(C)(C)c1ccc(OCc2cccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)c2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is NTRHXQFLGZWZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-28(2,3)23-11-13-24(14-12-23)34-19-20-7-6-9-21(17-20)27(33)30-26-15-16-32(31-26)18-22-8-4-5-10-25(22)29/h4-17H,18-19H2,1-3H3,(H,30,31,33).
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide?
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 457.55 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19286039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).