1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide

C20H19F6N5O2 — CID 156601114

IUPAC1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide
SMILESO=C(Nc1cncc(C(F)(F)F)c1)c1cnn(C2CCCC3C(=O)NCCC32)c1C(F)(F)F
InChIInChI=1S/C20H19F6N5O2/c21-19(22,23)10-6-11(8-27-7-10)30-18(33)14-9-29-31(16(14)20(24,25)26)15-3-1-2-13-12(15)4-5-28-17(13)32/h6-9,12-13,15H,1-5H2,(H,28,32)(H,30,33)
InChIKeyWKXOTDPTWCHAHY-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.05
Rot. Bonds3

About 1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide

1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide (PubChem CID 156601114) has the molecular formula C20H19F6N5O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide
PubChem CID156601114
Molecular FormulaC20H19F6N5O2
Molecular Weight475.39 g/mol
Exact Mass475.14
IUPAC Name1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide
SMILESO=C(Nc1cncc(C(F)(F)F)c1)c1cnn(C2CCCC3C(=O)NCCC32)c1C(F)(F)F
InChIInChI=1S/C20H19F6N5O2/c21-19(22,23)10-6-11(8-27-7-10)30-18(33)14-9-29-31(16(14)20(24,25)26)15-3-1-2-13-12(15)4-5-28-17(13)32/h6-9,12-13,15H,1-5H2,(H,28,32)(H,30,33)
InChIKeyWKXOTDPTWCHAHY-UHFFFAOYSA-N
XLogP4.05
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide (CID 156601114) is 1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide is O=C(Nc1cncc(C(F)(F)F)c1)c1cnn(C2CCCC3C(=O)NCCC32)c1C(F)(F)F.
What is the InChIKey of 1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is WKXOTDPTWCHAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N5O2/c21-19(22,23)10-6-11(8-27-7-10)30-18(33)14-9-29-31(16(14)20(24,25)26)15-3-1-2-13-12(15)4-5-28-17(13)32/h6-9,12-13,15H,1-5H2,(H,28,32)(H,30,33).
What are the key properties of 1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide?
1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 475.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 156601114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).