N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide

C26H17F6N5O — CID 16755256

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide
SMILESCc1ccc(-c2c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnnn3c3ccccc23)cc1
InChIInChI=1S/C26H17F6N5O/c1-14-6-8-16(9-7-14)21-19-4-2-3-5-20(19)37-23(34-35-36-37)22(21)24(38)33-13-15-10-17(25(27,28)29)12-18(11-15)26(30,31)32/h2-12H,13H2,1H3,(H,33,38)
InChIKeyZACCWUQTMHZTIE-UHFFFAOYSA-N
MW529.44 g/mol
LogP6.22
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide (PubChem CID 16755256) has the molecular formula C26H17F6N5O and a molecular weight of 529.44 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide
PubChem CID16755256
Molecular FormulaC26H17F6N5O
Molecular Weight529.44 g/mol
Exact Mass529.13
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide
SMILESCc1ccc(-c2c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnnn3c3ccccc23)cc1
InChIInChI=1S/C26H17F6N5O/c1-14-6-8-16(9-7-14)21-19-4-2-3-5-20(19)37-23(34-35-36-37)22(21)24(38)33-13-15-10-17(25(27,28)29)12-18(11-15)26(30,31)32/h2-12H,13H2,1H3,(H,33,38)
InChIKeyZACCWUQTMHZTIE-UHFFFAOYSA-N
XLogP6.22
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide (CID 16755256) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide is Cc1ccc(-c2c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnnn3c3ccccc23)cc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide?
The InChIKey is ZACCWUQTMHZTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F6N5O/c1-14-6-8-16(9-7-14)21-19-4-2-3-5-20(19)37-23(34-35-36-37)22(21)24(38)33-13-15-10-17(25(27,28)29)12-18(11-15)26(30,31)32/h2-12H,13H2,1H3,(H,33,38).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide has a molecular weight of 529.44 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide is sourced from PubChem (CID 16755256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).