6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid

C23H22F3N3O2 — CID 67980959

IUPAC6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)CC(Nc1ccc(C(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C23H22F3N3O2/c1-14(2)11-20(29-21-10-7-17(12-28-21)22(30)31)16-5-3-15(4-6-16)19-9-8-18(13-27-19)23(24,25)26/h3-10,12-14,20H,11H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyHRKZNMRSNKCWKK-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.06
Rot. Bonds7

About 6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid

6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid (PubChem CID 67980959) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
PubChem CID67980959
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)CC(Nc1ccc(C(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C23H22F3N3O2/c1-14(2)11-20(29-21-10-7-17(12-28-21)22(30)31)16-5-3-15(4-6-16)19-9-8-18(13-27-19)23(24,25)26/h3-10,12-14,20H,11H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyHRKZNMRSNKCWKK-UHFFFAOYSA-N
XLogP6.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid (CID 67980959) is 6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid is CC(C)CC(Nc1ccc(C(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid?
The InChIKey is HRKZNMRSNKCWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-14(2)11-20(29-21-10-7-17(12-28-21)22(30)31)16-5-3-15(4-6-16)19-9-8-18(13-27-19)23(24,25)26/h3-10,12-14,20H,11H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid?
6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid has a molecular weight of 429.44 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67980959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).