N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

C24H24F3N5O3S — CID 142483122

IUPACN-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCN(C(=O)c4cc5ccc(C(F)(F)F)cc5s4)C3)CC2)n1
InChIInChI=1S/C24H24F3N5O3S/c1-15(33)28-20-4-8-32(29-20)22(35)30-9-5-23(6-10-30)7-11-31(14-23)21(34)19-12-16-2-3-17(24(25,26)27)13-18(16)36-19/h2-4,8,12-13H,5-7,9-11,14H2,1H3,(H,28,29,33)
InChIKeyLAAFGMKMSVAKQU-UHFFFAOYSA-N
MW519.55 g/mol
LogP4.67
Rot. Bonds2

About N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 142483122) has the molecular formula C24H24F3N5O3S and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
PubChem CID142483122
Molecular FormulaC24H24F3N5O3S
Molecular Weight519.55 g/mol
Exact Mass519.16
IUPAC NameN-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCN(C(=O)c4cc5ccc(C(F)(F)F)cc5s4)C3)CC2)n1
InChIInChI=1S/C24H24F3N5O3S/c1-15(33)28-20-4-8-32(29-20)22(35)30-9-5-23(6-10-30)7-11-31(14-23)21(34)19-12-16-2-3-17(24(25,26)27)13-18(16)36-19/h2-4,8,12-13H,5-7,9-11,14H2,1H3,(H,28,29,33)
InChIKeyLAAFGMKMSVAKQU-UHFFFAOYSA-N
XLogP4.67
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 142483122) is N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCC3(CCN(C(=O)c4cc5ccc(C(F)(F)F)cc5s4)C3)CC2)n1.
What is the InChIKey of N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is LAAFGMKMSVAKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3S/c1-15(33)28-20-4-8-32(29-20)22(35)30-9-5-23(6-10-30)7-11-31(14-23)21(34)19-12-16-2-3-17(24(25,26)27)13-18(16)36-19/h2-4,8,12-13H,5-7,9-11,14H2,1H3,(H,28,29,33).
What are the key properties of N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 519.55 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 142483122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).