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

C21H22F3N3O3 — CID 95741087

IUPAC5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3cnn(CC(F)(F)F)c3)o2)cc1
InChIInChI=1S/C21H22F3N3O3/c1-20(2,3)14-4-6-16(7-5-14)29-12-17-8-9-18(30-17)19(28)26-15-10-25-27(11-15)13-21(22,23)24/h4-11H,12-13H2,1-3H3,(H,26,28)
InChIKeyUBAPYPCURBMLKX-UHFFFAOYSA-N
MW421.42 g/mol
LogP5.17
Rot. Bonds6

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

5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide (PubChem CID 95741087) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide
PubChem CID95741087
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3cnn(CC(F)(F)F)c3)o2)cc1
InChIInChI=1S/C21H22F3N3O3/c1-20(2,3)14-4-6-16(7-5-14)29-12-17-8-9-18(30-17)19(28)26-15-10-25-27(11-15)13-21(22,23)24/h4-11H,12-13H2,1-3H3,(H,26,28)
InChIKeyUBAPYPCURBMLKX-UHFFFAOYSA-N
XLogP5.17
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19452597
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-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19406478
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19410019
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19340567
5-[(4-acetylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19346867
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19403922
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
CID 55848411
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19457157
N-[3-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19452540
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19413216

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide (CID 95741087) is 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide is CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3cnn(CC(F)(F)F)c3)o2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is UBAPYPCURBMLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-20(2,3)14-4-6-16(7-5-14)29-12-17-8-9-18(30-17)19(28)26-15-10-25-27(11-15)13-21(22,23)24/h4-11H,12-13H2,1-3H3,(H,26,28).
What are the key properties of 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide?
5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 95741087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).