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

C19H20F6N4OS — CID 169169259

IUPACN-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]acetamide
SMILESCn1nc(-c2cnc(C(F)(F)F)s2)c(C2CCC2)c1NC(=O)CC1(C(F)(F)F)CCC1
InChIInChI=1S/C19H20F6N4OS/c1-29-15(27-12(30)8-17(6-3-7-17)19(23,24)25)13(10-4-2-5-10)14(28-29)11-9-26-16(31-11)18(20,21)22/h9-10H,2-8H2,1H3,(H,27,30)
InChIKeyMQGZBHKUIDWXNX-UHFFFAOYSA-N
MW466.45 g/mol
LogP5.89
Rot. Bonds5

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

N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]acetamide (PubChem CID 169169259) has the molecular formula C19H20F6N4OS and a molecular weight of 466.45 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)cyclobutyl]acetamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]acetamide
PubChem CID169169259
Molecular FormulaC19H20F6N4OS
Molecular Weight466.45 g/mol
Exact Mass466.13
IUPAC NameN-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]acetamide
SMILESCn1nc(-c2cnc(C(F)(F)F)s2)c(C2CCC2)c1NC(=O)CC1(C(F)(F)F)CCC1
InChIInChI=1S/C19H20F6N4OS/c1-29-15(27-12(30)8-17(6-3-7-17)19(23,24)25)13(10-4-2-5-10)14(28-29)11-9-26-16(31-11)18(20,21)22/h9-10H,2-8H2,1H3,(H,27,30)
InChIKeyMQGZBHKUIDWXNX-UHFFFAOYSA-N
XLogP5.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.89
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)cyclobutyl]acetamide?
The IUPAC name of N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]acetamide (CID 169169259) is N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]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)cyclobutyl]acetamide?
The canonical SMILES for N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]acetamide is Cn1nc(-c2cnc(C(F)(F)F)s2)c(C2CCC2)c1NC(=O)CC1(C(F)(F)F)CCC1.
What is the InChIKey of N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]acetamide?
The InChIKey is MQGZBHKUIDWXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N4OS/c1-29-15(27-12(30)8-17(6-3-7-17)19(23,24)25)13(10-4-2-5-10)14(28-29)11-9-26-16(31-11)18(20,21)22/h9-10H,2-8H2,1H3,(H,27,30).
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)cyclobutyl]acetamide?
N-[4-cyclobutyl-1-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-5-yl]-2-[1-(trifluoromethyl)cyclobutyl]acetamide has a molecular weight of 466.45 g/mol, XLogP of 5.89, 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)cyclobutyl]acetamide is sourced from PubChem (CID 169169259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).