3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C28H29F3N4O2 — CID 139254168

IUPAC3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESC=CCCc1nn(-c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C28H29F3N4O2/c1-4-5-9-21-25-23(14-27(2,3)15-24(25)36)35(34-21)22-11-10-18(13-20(22)32)26(37)33-16-17-7-6-8-19(12-17)28(29,30)31/h4,6-8,10-13H,1,5,9,14-16,32H2,2-3H3,(H,33,37)
InChIKeyQBVCSPIOGKUXQR-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.68
Rot. Bonds7

About 3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 139254168) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID139254168
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESC=CCCc1nn(-c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C28H29F3N4O2/c1-4-5-9-21-25-23(14-27(2,3)15-24(25)36)35(34-21)22-11-10-18(13-20(22)32)26(37)33-16-17-7-6-8-19(12-17)28(29,30)31/h4,6-8,10-13H,1,5,9,14-16,32H2,2-3H3,(H,33,37)
InChIKeyQBVCSPIOGKUXQR-UHFFFAOYSA-N
XLogP5.68
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-propoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 110496645
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 139254189
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
1,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 35763919
4-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 43642800
2-amino-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 16769465
4-amino-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 28970018
N-[[3-(trifluoromethyl)phenyl]methyl]furan-3-carboxamide
CID 27515082

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 139254168) is 3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is C=CCCc1nn(-c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2N)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is QBVCSPIOGKUXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-4-5-9-21-25-23(14-27(2,3)15-24(25)36)35(34-21)22-11-10-18(13-20(22)32)26(37)33-16-17-7-6-8-19(12-17)28(29,30)31/h4,6-8,10-13H,1,5,9,14-16,32H2,2-3H3,(H,33,37).
What are the key properties of 3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 510.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 139254168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).