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

C18H17F7N4OS — CID 172633581

IUPACN-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(NC(=O)C[C@H]2CC(F)(F)C2(F)F)c(C2CCC2)c1-c1cnc(C(F)(F)F)s1
InChIInChI=1S/C18H17F7N4OS/c1-29-13(10-7-26-15(31-10)18(23,24)25)12(8-3-2-4-8)14(28-29)27-11(30)5-9-6-16(19,20)17(9,21)22/h7-9H,2-6H2,1H3,(H,27,28,30)/t9-/m0/s1
InChIKeyFQQHVHXNVQBDRP-VIFPVBQESA-N
MW470.41 g/mol
LogP5.45
Rot. Bonds5

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

N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide (PubChem CID 172633581) has the molecular formula C18H17F7N4OS and a molecular weight of 470.41 g/mol. Its IUPAC name is N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
PubChem CID172633581
Molecular FormulaC18H17F7N4OS
Molecular Weight470.41 g/mol
Exact Mass470.10
IUPAC NameN-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(NC(=O)C[C@H]2CC(F)(F)C2(F)F)c(C2CCC2)c1-c1cnc(C(F)(F)F)s1
InChIInChI=1S/C18H17F7N4OS/c1-29-13(10-7-26-15(31-10)18(23,24)25)12(8-3-2-4-8)14(28-29)27-11(30)5-9-6-16(19,20)17(9,21)22/h7-9H,2-6H2,1H3,(H,27,28,30)/t9-/m0/s1
InChIKeyFQQHVHXNVQBDRP-VIFPVBQESA-N
XLogP5.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The IUPAC name of N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide (CID 172633581) is N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide.
What is the SMILES notation for N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The canonical SMILES for N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide is Cn1nc(NC(=O)C[C@H]2CC(F)(F)C2(F)F)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-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The InChIKey is FQQHVHXNVQBDRP-VIFPVBQESA-N. The full InChI is InChI=1S/C18H17F7N4OS/c1-29-13(10-7-26-15(31-10)18(23,24)25)12(8-3-2-4-8)14(28-29)27-11(30)5-9-6-16(19,20)17(9,21)22/h7-9H,2-6H2,1H3,(H,27,28,30)/t9-/m0/s1.
What are the key properties of N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide has a molecular weight of 470.41 g/mol, XLogP of 5.45, 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-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetamide is sourced from PubChem (CID 172633581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).