N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide

C22H23BrF6N2O — CID 139650584

IUPACN-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCCc1cc(C(F)(F)F)nc(C(F)(F)F)c1C(=O)Nc1c(CC)cc(Br)cc1CC
InChIInChI=1S/C22H23BrF6N2O/c1-4-7-8-14-11-16(21(24,25)26)30-19(22(27,28)29)17(14)20(32)31-18-12(5-2)9-15(23)10-13(18)6-3/h9-11H,4-8H2,1-3H3,(H,31,32)
InChIKeyMRWVZWRSVUDZBQ-UHFFFAOYSA-N
MW525.33 g/mol
LogP7.60
Rot. Bonds7

About N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide

N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 139650584) has the molecular formula C22H23BrF6N2O and a molecular weight of 525.33 g/mol. Its IUPAC name is N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide
PubChem CID139650584
Molecular FormulaC22H23BrF6N2O
Molecular Weight525.33 g/mol
Exact Mass524.09
IUPAC NameN-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCCc1cc(C(F)(F)F)nc(C(F)(F)F)c1C(=O)Nc1c(CC)cc(Br)cc1CC
InChIInChI=1S/C22H23BrF6N2O/c1-4-7-8-14-11-16(21(24,25)26)30-19(22(27,28)29)17(14)20(32)31-18-12(5-2)9-15(23)10-13(18)6-3/h9-11H,4-8H2,1-3H3,(H,31,32)
InChIKeyMRWVZWRSVUDZBQ-UHFFFAOYSA-N
XLogP7.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.33
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide (CID 139650584) is N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide is CCCCc1cc(C(F)(F)F)nc(C(F)(F)F)c1C(=O)Nc1c(CC)cc(Br)cc1CC.
What is the InChIKey of N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MRWVZWRSVUDZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF6N2O/c1-4-7-8-14-11-16(21(24,25)26)30-19(22(27,28)29)17(14)20(32)31-18-12(5-2)9-15(23)10-13(18)6-3/h9-11H,4-8H2,1-3H3,(H,31,32).
What are the key properties of N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide?
N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 525.33 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-diethylphenyl)-4-butyl-2,6-bis(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 139650584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).