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

C18H18F6N4OS — CID 169169702

IUPACN-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
SMILESCn1nc(NC(=O)CC2(C(F)(F)F)CC2)c(C2CCC2)c1-c1cnc(C(F)(F)F)s1
InChIInChI=1S/C18H18F6N4OS/c1-28-13(10-8-25-15(30-10)17(19,20)21)12(9-3-2-4-9)14(27-28)26-11(29)7-16(5-6-16)18(22,23)24/h8-9H,2-7H2,1H3,(H,26,27,29)
InChIKeyKBKJNXLBIUSAFN-UHFFFAOYSA-N
MW452.42 g/mol
LogP5.50
Rot. Bonds5

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

N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide (PubChem CID 169169702) has the molecular formula C18H18F6N4OS and a molecular weight of 452.42 g/mol. Its IUPAC name is N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
PubChem CID169169702
Molecular FormulaC18H18F6N4OS
Molecular Weight452.42 g/mol
Exact Mass452.11
IUPAC NameN-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
SMILESCn1nc(NC(=O)CC2(C(F)(F)F)CC2)c(C2CCC2)c1-c1cnc(C(F)(F)F)s1
InChIInChI=1S/C18H18F6N4OS/c1-28-13(10-8-25-15(30-10)17(19,20)21)12(9-3-2-4-9)14(27-28)26-11(29)7-16(5-6-16)18(22,23)24/h8-9H,2-7H2,1H3,(H,26,27,29)
InChIKeyKBKJNXLBIUSAFN-UHFFFAOYSA-N
XLogP5.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 55.50
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-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-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
CID 169169620

Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
The IUPAC name of N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide (CID 169169702) is N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
The canonical SMILES for N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide is Cn1nc(NC(=O)CC2(C(F)(F)F)CC2)c(C2CCC2)c1-c1cnc(C(F)(F)F)s1.
What is the InChIKey of N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
The InChIKey is KBKJNXLBIUSAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4OS/c1-28-13(10-8-25-15(30-10)17(19,20)21)12(9-3-2-4-9)14(27-28)26-11(29)7-16(5-6-16)18(22,23)24/h8-9H,2-7H2,1H3,(H,26,27,29).
What are the key properties of N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide has a molecular weight of 452.42 g/mol, XLogP of 5.50, 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-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide is sourced from PubChem (CID 169169702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).