N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide

C22H15F6N5O — CID 54584234

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide
SMILESCc1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)cc2nnnn12
InChIInChI=1S/C22H15F6N5O/c1-12-19(17(14-5-3-2-4-6-14)10-18-30-31-32-33(12)18)20(34)29-11-13-7-15(21(23,24)25)9-16(8-13)22(26,27)28/h2-10H,11H2,1H3,(H,29,34)
InChIKeyWTDKJBUIASFIOD-UHFFFAOYSA-N
MW479.38 g/mol
LogP5.07
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide (PubChem CID 54584234) has the molecular formula C22H15F6N5O and a molecular weight of 479.38 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide
PubChem CID54584234
Molecular FormulaC22H15F6N5O
Molecular Weight479.38 g/mol
Exact Mass479.12
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide
SMILESCc1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)cc2nnnn12
InChIInChI=1S/C22H15F6N5O/c1-12-19(17(14-5-3-2-4-6-14)10-18-30-31-32-33(12)18)20(34)29-11-13-7-15(21(23,24)25)9-16(8-13)22(26,27)28/h2-10H,11H2,1H3,(H,29,34)
InChIKeyWTDKJBUIASFIOD-UHFFFAOYSA-N
XLogP5.07
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 55.07
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-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide (CID 54584234) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide is Cc1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)cc2nnnn12.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide?
The InChIKey is WTDKJBUIASFIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N5O/c1-12-19(17(14-5-3-2-4-6-14)10-18-30-31-32-33(12)18)20(34)29-11-13-7-15(21(23,24)25)9-16(8-13)22(26,27)28/h2-10H,11H2,1H3,(H,29,34).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide has a molecular weight of 479.38 g/mol, XLogP of 5.07, 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-methyl-7-phenyltetrazolo[1,5-a]pyridine-6-carboxamide is sourced from PubChem (CID 54584234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).