1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide

C28H31F3N4O2 — CID 67845902

IUPAC1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
SMILESCC(C)=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C28H31F3N4O2/c1-18(2)11-12-35-25-6-4-3-5-24(25)26(33-35)27(36)32-21-13-22-16-37-17-23(14-21)34(22)15-19-7-9-20(10-8-19)28(29,30)31/h3-11,21-23H,12-17H2,1-2H3,(H,32,36)
InChIKeyVMPBUGVCOQSOPZ-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.18
Rot. Bonds6

About 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide

1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide (PubChem CID 67845902) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
PubChem CID67845902
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
SMILESCC(C)=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C28H31F3N4O2/c1-18(2)11-12-35-25-6-4-3-5-24(25)26(33-35)27(36)32-21-13-22-16-37-17-23(14-21)34(22)15-19-7-9-20(10-8-19)28(29,30)31/h3-11,21-23H,12-17H2,1-2H3,(H,32,36)
InChIKeyVMPBUGVCOQSOPZ-UHFFFAOYSA-N
XLogP5.18
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide?
The IUPAC name of 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide (CID 67845902) is 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide?
The canonical SMILES for 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide is CC(C)=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide?
The InChIKey is VMPBUGVCOQSOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c1-18(2)11-12-35-25-6-4-3-5-24(25)26(33-35)27(36)32-21-13-22-16-37-17-23(14-21)34(22)15-19-7-9-20(10-8-19)28(29,30)31/h3-11,21-23H,12-17H2,1-2H3,(H,32,36).
What are the key properties of 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide?
1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide is sourced from PubChem (CID 67845902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).