N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide

C21H29F3N4OS — CID 169169329

IUPACN-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
SMILESCn1nc(-c2cnc(C(C)(C)C)s2)c(C2CCC2)c1NC(=O)CC(C)(C)C(F)(F)F
InChIInChI=1S/C21H29F3N4OS/c1-19(2,3)18-25-11-13(30-18)16-15(12-8-7-9-12)17(28(6)27-16)26-14(29)10-20(4,5)21(22,23)24/h11-12H,7-10H2,1-6H3,(H,26,29)
InChIKeyXKSBBBBJCRPLGA-UHFFFAOYSA-N
MW442.55 g/mol
LogP6.03
Rot. Bonds5

About N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide

N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide (PubChem CID 169169329) has the molecular formula C21H29F3N4OS and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
PubChem CID169169329
Molecular FormulaC21H29F3N4OS
Molecular Weight442.55 g/mol
Exact Mass442.20
IUPAC NameN-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
SMILESCn1nc(-c2cnc(C(C)(C)C)s2)c(C2CCC2)c1NC(=O)CC(C)(C)C(F)(F)F
InChIInChI=1S/C21H29F3N4OS/c1-19(2,3)18-25-11-13(30-18)16-15(12-8-7-9-12)17(28(6)27-16)26-14(29)10-20(4,5)21(22,23)24/h11-12H,7-10H2,1-6H3,(H,26,29)
InChIKeyXKSBBBBJCRPLGA-UHFFFAOYSA-N
XLogP6.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Cyclobutanecarboxylic acid [4-(2-{2-[3-(5-tert-butyl-2-cyclopropylmethyl-2H-pyrazol-3-yl)-ureido]-thiazol-5-yl}-ethyl)-pyridin-2-yl]-airdde
CID 148008286
N-[4-(2-{2-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-thiazol-5-yl}-ethyl)-pyridin-2-yl]-isobutyramide
CID 150336455
Cyclobutanecarboxylic acid [4-(2-{2-[3-(5-tert-butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-thiazol-5-yl}-ethyl)-pyridin-2-yl]-amide
CID 162454411
N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]acetamide
CID 169169259
N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 169169314
N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 169169411
4-Cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-amine
CID 169169432
N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-(oxetan-3-yl)acetamide
CID 169169440
5-[4-Cyclobutyl-1-methyl-5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]pyrazol-3-yl]-1,3-thiazole-2-carboxylic acid
CID 169169536
N-[4-cyclobutyl-3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 169169545
N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 169169583
N-[4-cyclobutyl-1-methyl-3-(2-phenyl-1,3-thiazol-5-yl)pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 169169618

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide (CID 169169329) is N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide is Cn1nc(-c2cnc(C(C)(C)C)s2)c(C2CCC2)c1NC(=O)CC(C)(C)C(F)(F)F.
What is the InChIKey of N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
The InChIKey is XKSBBBBJCRPLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4OS/c1-19(2,3)18-25-11-13(30-18)16-15(12-8-7-9-12)17(28(6)27-16)26-14(29)10-20(4,5)21(22,23)24/h11-12H,7-10H2,1-6H3,(H,26,29).
What are the key properties of N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide has a molecular weight of 442.55 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide is sourced from PubChem (CID 169169329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).