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

C18H18F6N4OS — CID 169169314

IUPACN-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
SMILESCn1nc(-c2cnc(C(F)(F)F)s2)c(C2CCC2)c1NC(=O)CC1(C(F)(F)F)CC1
InChIInChI=1S/C18H18F6N4OS/c1-28-14(26-11(29)7-16(5-6-16)18(22,23)24)12(9-3-2-4-9)13(27-28)10-8-25-15(30-10)17(19,20)21/h8-9H,2-7H2,1H3,(H,26,29)
InChIKeyXVLMDZQPZWHMEP-UHFFFAOYSA-N
MW452.42 g/mol
LogP5.50
Rot. Bonds5

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

N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide (PubChem CID 169169314) has the molecular formula C18H18F6N4OS and a molecular weight of 452.42 g/mol. Its IUPAC name is N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
PubChem CID169169314
Molecular FormulaC18H18F6N4OS
Molecular Weight452.42 g/mol
Exact Mass452.11
IUPAC NameN-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
SMILESCn1nc(-c2cnc(C(F)(F)F)s2)c(C2CCC2)c1NC(=O)CC1(C(F)(F)F)CC1
InChIInChI=1S/C18H18F6N4OS/c1-28-14(26-11(29)7-16(5-6-16)18(22,23)24)12(9-3-2-4-9)13(27-28)10-8-25-15(30-10)17(19,20)21/h8-9H,2-7H2,1H3,(H,26,29)
InChIKeyXVLMDZQPZWHMEP-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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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]-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
The IUPAC name of N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide (CID 169169314) is N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
The canonical SMILES for N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide is Cn1nc(-c2cnc(C(F)(F)F)s2)c(C2CCC2)c1NC(=O)CC1(C(F)(F)F)CC1.
What is the InChIKey of N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
The InChIKey is XVLMDZQPZWHMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4OS/c1-28-14(26-11(29)7-16(5-6-16)18(22,23)24)12(9-3-2-4-9)13(27-28)10-8-25-15(30-10)17(19,20)21/h8-9H,2-7H2,1H3,(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]-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-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-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide is sourced from PubChem (CID 169169314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).