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

C26H16F7N5O — CID 16755279

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(F)cc2)c2ccccc2n2nnnc12
InChIInChI=1S/C26H16F7N5O/c1-37(13-14-10-16(25(28,29)30)12-17(11-14)26(31,32)33)24(39)22-21(15-6-8-18(27)9-7-15)19-4-2-3-5-20(19)38-23(22)34-35-36-38/h2-12H,13H2,1H3
InChIKeyVOHODNOZJSLCHG-UHFFFAOYSA-N
MW547.43 g/mol
LogP6.39
Rot. Bonds4

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide (PubChem CID 16755279) has the molecular formula C26H16F7N5O and a molecular weight of 547.43 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide
PubChem CID16755279
Molecular FormulaC26H16F7N5O
Molecular Weight547.43 g/mol
Exact Mass547.12
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(F)cc2)c2ccccc2n2nnnc12
InChIInChI=1S/C26H16F7N5O/c1-37(13-14-10-16(25(28,29)30)12-17(11-14)26(31,32)33)24(39)22-21(15-6-8-18(27)9-7-15)19-4-2-3-5-20(19)38-23(22)34-35-36-38/h2-12H,13H2,1H3
InChIKeyVOHODNOZJSLCHG-UHFFFAOYSA-N
XLogP6.39
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.43
LogP ≤ 56.39
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]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide (CID 16755279) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(F)cc2)c2ccccc2n2nnnc12.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide?
The InChIKey is VOHODNOZJSLCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F7N5O/c1-37(13-14-10-16(25(28,29)30)12-17(11-14)26(31,32)33)24(39)22-21(15-6-8-18(27)9-7-15)19-4-2-3-5-20(19)38-23(22)34-35-36-38/h2-12H,13H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide has a molecular weight of 547.43 g/mol, XLogP of 6.39, 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]-5-(4-fluorophenyl)-N-methyltetrazolo[1,5-a]quinoline-4-carboxamide is sourced from PubChem (CID 16755279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).