5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide

C22H24F3N3O4 — CID 19452597

IUPAC5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3cnn(COCC(F)(F)F)c3)o2)cc1
InChIInChI=1S/C22H24F3N3O4/c1-21(2,3)15-4-6-17(7-5-15)31-12-18-8-9-19(32-18)20(29)27-16-10-26-28(11-16)14-30-13-22(23,24)25/h4-11H,12-14H2,1-3H3,(H,27,29)
InChIKeyNISWVZQWUWSOPZ-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.14
Rot. Bonds8

About 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide

5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19452597) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
PubChem CID19452597
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3cnn(COCC(F)(F)F)c3)o2)cc1
InChIInChI=1S/C22H24F3N3O4/c1-21(2,3)15-4-6-17(7-5-15)31-12-18-8-9-19(32-18)20(29)27-16-10-26-28(11-16)14-30-13-22(23,24)25/h4-11H,12-14H2,1-3H3,(H,27,29)
InChIKeyNISWVZQWUWSOPZ-UHFFFAOYSA-N
XLogP5.14
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide
CID 95741087
5-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19450736
5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19452565
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19340567
5-[(2,4-dichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19340719
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19406478
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19456576
5-[(4-acetylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19346867
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19457157
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19410019
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19406511
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19403922

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide (CID 19452597) is 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide is CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3cnn(COCC(F)(F)F)c3)o2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is NISWVZQWUWSOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-21(2,3)15-4-6-17(7-5-15)31-12-18-8-9-19(32-18)20(29)27-16-10-26-28(11-16)14-30-13-22(23,24)25/h4-11H,12-14H2,1-3H3,(H,27,29).
What are the key properties of 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide?
5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19452597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).