2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid

C25H25F3N2O2 — CID 67980698

IUPAC2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
SMILESCc1nc(N[C@H](CC(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1C(=O)O
InChIInChI=1S/C25H25F3N2O2/c1-15(2)14-22(30-23-13-12-21(24(31)32)16(3)29-23)19-6-4-17(5-7-19)18-8-10-20(11-9-18)25(26,27)28/h4-13,15,22H,14H2,1-3H3,(H,29,30)(H,31,32)/t22-/m1/s1
InChIKeyDTZNKRUXGJRCCO-JOCHJYFZSA-N
MW442.48 g/mol
LogP6.97
Rot. Bonds7

About 2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid

2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid (PubChem CID 67980698) has the molecular formula C25H25F3N2O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
PubChem CID67980698
Molecular FormulaC25H25F3N2O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
SMILESCc1nc(N[C@H](CC(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1C(=O)O
InChIInChI=1S/C25H25F3N2O2/c1-15(2)14-22(30-23-13-12-21(24(31)32)16(3)29-23)19-6-4-17(5-7-19)18-8-10-20(11-9-18)25(26,27)28/h4-13,15,22H,14H2,1-3H3,(H,29,30)(H,31,32)/t22-/m1/s1
InChIKeyDTZNKRUXGJRCCO-JOCHJYFZSA-N
XLogP6.97
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid (CID 67980698) is 2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid is Cc1nc(N[C@H](CC(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid?
The InChIKey is DTZNKRUXGJRCCO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25F3N2O2/c1-15(2)14-22(30-23-13-12-21(24(31)32)16(3)29-23)19-6-4-17(5-7-19)18-8-10-20(11-9-18)25(26,27)28/h4-13,15,22H,14H2,1-3H3,(H,29,30)(H,31,32)/t22-/m1/s1.
What are the key properties of 2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid?
2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid has a molecular weight of 442.48 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67980698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).