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

C24H23F3N2O2 — CID 67981033

IUPAC6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)C[C@@H](Nc1ccc(C(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H23F3N2O2/c1-15(2)13-21(29-22-12-9-19(14-28-22)23(30)31)18-5-3-16(4-6-18)17-7-10-20(11-8-17)24(25,26)27/h3-12,14-15,21H,13H2,1-2H3,(H,28,29)(H,30,31)/t21-/m1/s1
InChIKeyBIKCGAIKHIAIHN-OAQYLSRUSA-N
MW428.45 g/mol
LogP6.66
Rot. Bonds7

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

6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid (PubChem CID 67981033) has the molecular formula C24H23F3N2O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is 6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
PubChem CID67981033
Molecular FormulaC24H23F3N2O2
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)C[C@@H](Nc1ccc(C(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H23F3N2O2/c1-15(2)13-21(29-22-12-9-19(14-28-22)23(30)31)18-5-3-16(4-6-18)17-7-10-20(11-8-17)24(25,26)27/h3-12,14-15,21H,13H2,1-2H3,(H,28,29)(H,30,31)/t21-/m1/s1
InChIKeyBIKCGAIKHIAIHN-OAQYLSRUSA-N
XLogP6.66
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
CID 67980959
3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid
CID 123178778
4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]benzamide
CID 141172180
3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 67980736
3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 57389684
3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388937
6-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]pyridine-3-carboxamide
CID 141333563
3-[[6-[[3-methyl-1-(4-pyridin-3-ylphenyl)butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 57389522
3-[[6-[[(1R)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid;3-[[6-[[(1S)-3-methyl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 157229017
ethyl 3-[[5-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
CID 67980817
ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
CID 67980658
ethyl 4-[1-[[5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]butyl]benzoate
CID 67983601

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid (CID 67981033) is 6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid is CC(C)C[C@@H](Nc1ccc(C(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid?
The InChIKey is BIKCGAIKHIAIHN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23F3N2O2/c1-15(2)13-21(29-22-12-9-19(14-28-22)23(30)31)18-5-3-16(4-6-18)17-7-10-20(11-8-17)24(25,26)27/h3-12,14-15,21H,13H2,1-2H3,(H,28,29)(H,30,31)/t21-/m1/s1.
What are the key properties of 6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid?
6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid has a molecular weight of 428.45 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67981033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).