N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate

C23H26F3N7O — CID 162573210

IUPACN-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate
SMILESC=[N+]1NN(C)C=C1c1ccc2cnc(N=C([O-])C3CCN(CC4(C(F)(F)F)CC4)CC3)nc2c1
InChIInChI=1S/C23H26F3N7O/c1-31-13-19(32(2)30-31)16-3-4-17-12-27-21(28-18(17)11-16)29-20(34)15-5-9-33(10-6-15)14-22(7-8-22)23(24,25)26/h3-4,11-13,15,30H,2,5-10,14H2,1H3
InChIKeyRATRNVOOFUBNBN-UHFFFAOYSA-N
MW473.50 g/mol
LogP2.45
Rot. Bonds5

About N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate

N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate (PubChem CID 162573210) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate.

Molecular Properties

Compound NameN-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate
PubChem CID162573210
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC NameN-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate
SMILESC=[N+]1NN(C)C=C1c1ccc2cnc(N=C([O-])C3CCN(CC4(C(F)(F)F)CC4)CC3)nc2c1
InChIInChI=1S/C23H26F3N7O/c1-31-13-19(32(2)30-31)16-3-4-17-12-27-21(28-18(17)11-16)29-20(34)15-5-9-33(10-6-15)14-22(7-8-22)23(24,25)26/h3-4,11-13,15,30H,2,5-10,14H2,1H3
InChIKeyRATRNVOOFUBNBN-UHFFFAOYSA-N
XLogP2.45
TPSA82.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate?
The IUPAC name of N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate (CID 162573210) is N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate.
What is the SMILES notation for N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate?
The canonical SMILES for N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate is C=[N+]1NN(C)C=C1c1ccc2cnc(N=C([O-])C3CCN(CC4(C(F)(F)F)CC4)CC3)nc2c1.
What is the InChIKey of N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate?
The InChIKey is RATRNVOOFUBNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-31-13-19(32(2)30-31)16-3-4-17-12-27-21(28-18(17)11-16)29-20(34)15-5-9-33(10-6-15)14-22(7-8-22)23(24,25)26/h3-4,11-13,15,30H,2,5-10,14H2,1H3.
What are the key properties of N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate?
N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate has a molecular weight of 473.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-methyl-3-methylidene-2H-triazol-3-ium-4-yl)quinazolin-2-yl]-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidine-4-carboximidate is sourced from PubChem (CID 162573210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).