N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide

C18H20F6N4OS — CID 169169620

IUPACN-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
SMILESCn1nc(-c2cnc(C(F)(F)F)s2)c(C2CCC2)c1NC(=O)CC(C)(C)C(F)(F)F
InChIInChI=1S/C18H20F6N4OS/c1-16(2,18(22,23)24)7-11(29)26-14-12(9-5-4-6-9)13(27-28(14)3)10-8-25-15(30-10)17(19,20)21/h8-9H,4-7H2,1-3H3,(H,26,29)
InChIKeyDHYPJMDVPRIZGK-UHFFFAOYSA-N
MW454.44 g/mol
LogP5.75
Rot. Bonds5

About N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide

N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide (PubChem CID 169169620) has the molecular formula C18H20F6N4OS and a molecular weight of 454.44 g/mol. Its IUPAC name is N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
PubChem CID169169620
Molecular FormulaC18H20F6N4OS
Molecular Weight454.44 g/mol
Exact Mass454.13
IUPAC NameN-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
SMILESCn1nc(-c2cnc(C(F)(F)F)s2)c(C2CCC2)c1NC(=O)CC(C)(C)C(F)(F)F
InChIInChI=1S/C18H20F6N4OS/c1-16(2,18(22,23)24)7-11(29)26-14-12(9-5-4-6-9)13(27-28(14)3)10-8-25-15(30-10)17(19,20)21/h8-9H,4-7H2,1-3H3,(H,26,29)
InChIKeyDHYPJMDVPRIZGK-UHFFFAOYSA-N
XLogP5.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
CID 169169329
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
N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 169169662

Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
The IUPAC name of N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide (CID 169169620) is N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide is Cn1nc(-c2cnc(C(F)(F)F)s2)c(C2CCC2)c1NC(=O)CC(C)(C)C(F)(F)F.
What is the InChIKey of N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
The InChIKey is DHYPJMDVPRIZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N4OS/c1-16(2,18(22,23)24)7-11(29)26-14-12(9-5-4-6-9)13(27-28(14)3)10-8-25-15(30-10)17(19,20)21/h8-9H,4-7H2,1-3H3,(H,26,29).
What are the key properties of N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?
N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide has a molecular weight of 454.44 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide is sourced from PubChem (CID 169169620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).