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

C27H19F6N5O — CID 16755257

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide
SMILESCc1ccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnnn3c3ccccc23)cc1
InChIInChI=1S/C27H19F6N5O/c1-15-7-9-17(10-8-15)22-20-5-3-4-6-21(20)38-24(34-35-36-38)23(22)25(39)37(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h3-13H,14H2,1-2H3
InChIKeyJUEVJDUKWZZUKF-UHFFFAOYSA-N
MW543.47 g/mol
LogP6.56
Rot. Bonds4

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide (PubChem CID 16755257) has the molecular formula C27H19F6N5O and a molecular weight of 543.47 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide
PubChem CID16755257
Molecular FormulaC27H19F6N5O
Molecular Weight543.47 g/mol
Exact Mass543.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide
SMILESCc1ccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnnn3c3ccccc23)cc1
InChIInChI=1S/C27H19F6N5O/c1-15-7-9-17(10-8-15)22-20-5-3-4-6-21(20)38-24(34-35-36-38)23(22)25(39)37(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h3-13H,14H2,1-2H3
InChIKeyJUEVJDUKWZZUKF-UHFFFAOYSA-N
XLogP6.56
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 56.56
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-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide (CID 16755257) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide is Cc1ccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnnn3c3ccccc23)cc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide?
The InChIKey is JUEVJDUKWZZUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N5O/c1-15-7-9-17(10-8-15)22-20-5-3-4-6-21(20)38-24(34-35-36-38)23(22)25(39)37(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h3-13H,14H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide has a molecular weight of 543.47 g/mol, XLogP of 6.56, 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-(4-methylphenyl)tetrazolo[1,5-a]quinoline-4-carboxamide is sourced from PubChem (CID 16755257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).