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

C26H17F6N5O — CID 16755255

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2ccccc2n2nnnc12
InChIInChI=1S/C26H17F6N5O/c1-36(14-15-11-17(25(27,28)29)13-18(12-15)26(30,31)32)24(38)22-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)37-23(22)33-34-35-37/h2-13H,14H2,1H3
InChIKeyPJUMYSWVYWQCOZ-UHFFFAOYSA-N
MW529.44 g/mol
LogP6.25
Rot. Bonds4

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide (PubChem CID 16755255) 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]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide
PubChem CID16755255
Molecular FormulaC26H17F6N5O
Molecular Weight529.44 g/mol
Exact Mass529.13
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2ccccc2n2nnnc12
InChIInChI=1S/C26H17F6N5O/c1-36(14-15-11-17(25(27,28)29)13-18(12-15)26(30,31)32)24(38)22-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)37-23(22)33-34-35-37/h2-13H,14H2,1H3
InChIKeyPJUMYSWVYWQCOZ-UHFFFAOYSA-N
XLogP6.25
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide (CID 16755255) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2ccccc2n2nnnc12.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide?
The InChIKey is PJUMYSWVYWQCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F6N5O/c1-36(14-15-11-17(25(27,28)29)13-18(12-15)26(30,31)32)24(38)22-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)37-23(22)33-34-35-37/h2-13H,14H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide has a molecular weight of 529.44 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenyltetrazolo[1,5-a]quinoline-4-carboxamide is sourced from PubChem (CID 16755255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).