N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide

C24H26F6N6O3 — CID 170756290

IUPACN'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide
SMILESN/C(=N\O)C1CN(C(=O)c2cnn(CC3=CC=C(C(F)(F)F)CC3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C24H26F6N6O3/c25-23(26,27)16-3-1-14(2-4-16)8-36-9-15(7-32-36)19(37)34-10-17(18(31)33-39)21(11-34)12-35(13-21)20(38)22(5-6-22)24(28,29)30/h1,3,7,9,17,39H,2,4-6,8,10-13H2,(H2,31,33)
InChIKeyWMYPNLAXVVGLER-UHFFFAOYSA-N
MW560.50 g/mol
LogP3.08
Rot. Bonds5

About N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide

N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide (PubChem CID 170756290) has the molecular formula C24H26F6N6O3 and a molecular weight of 560.50 g/mol. Its IUPAC name is N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide
PubChem CID170756290
Molecular FormulaC24H26F6N6O3
Molecular Weight560.50 g/mol
Exact Mass560.20
IUPAC NameN'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide
SMILESN/C(=N\O)C1CN(C(=O)c2cnn(CC3=CC=C(C(F)(F)F)CC3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C24H26F6N6O3/c25-23(26,27)16-3-1-14(2-4-16)8-36-9-15(7-32-36)19(37)34-10-17(18(31)33-39)21(11-34)12-35(13-21)20(38)22(5-6-22)24(28,29)30/h1,3,7,9,17,39H,2,4-6,8,10-13H2,(H2,31,33)
InChIKeyWMYPNLAXVVGLER-UHFFFAOYSA-N
XLogP3.08
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide?
The IUPAC name of N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide (CID 170756290) is N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide.
What is the SMILES notation for N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide?
The canonical SMILES for N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide is N/C(=N\O)C1CN(C(=O)c2cnn(CC3=CC=C(C(F)(F)F)CC3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2.
What is the InChIKey of N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide?
The InChIKey is WMYPNLAXVVGLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N6O3/c25-23(26,27)16-3-1-14(2-4-16)8-36-9-15(7-32-36)19(37)34-10-17(18(31)33-39)21(11-34)12-35(13-21)20(38)22(5-6-22)24(28,29)30/h1,3,7,9,17,39H,2,4-6,8,10-13H2,(H2,31,33).
What are the key properties of N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide?
N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide has a molecular weight of 560.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-7-[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboximidamide is sourced from PubChem (CID 170756290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).