6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid

C27H29F3N2O2 — CID 151190192

IUPAC6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid
SMILESCc1cc(NC(CC(C)C)c2ccc(C(=O)O)c(C)n2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H29F3N2O2/c1-15(2)12-24(23-11-10-22(26(33)34)18(5)31-23)32-21-13-16(3)25(17(4)14-21)19-6-8-20(9-7-19)27(28,29)30/h6-11,13-15,24,32H,12H2,1-5H3,(H,33,34)
InChIKeyNGDOCBKLBBHBLM-UHFFFAOYSA-N
MW470.54 g/mol
LogP7.59
Rot. Bonds7

About 6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid

6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid (PubChem CID 151190192) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid
PubChem CID151190192
Molecular FormulaC27H29F3N2O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid
SMILESCc1cc(NC(CC(C)C)c2ccc(C(=O)O)c(C)n2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H29F3N2O2/c1-15(2)12-24(23-11-10-22(26(33)34)18(5)31-23)32-21-13-16(3)25(17(4)14-21)19-6-8-20(9-7-19)27(28,29)30/h6-11,13-15,24,32H,12H2,1-5H3,(H,33,34)
InChIKeyNGDOCBKLBBHBLM-UHFFFAOYSA-N
XLogP7.59
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]pyridine-3-carboxamide
CID 141333563
6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
CID 67981033
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]benzamide
CID 141172180
4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid
CID 45101430
3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 67980736
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
CID 59729416
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-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
CID 67980959
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421
2-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755397
2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 134617538

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid (CID 151190192) is 6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid is Cc1cc(NC(CC(C)C)c2ccc(C(=O)O)c(C)n2)cc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid?
The InChIKey is NGDOCBKLBBHBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O2/c1-15(2)12-24(23-11-10-22(26(33)34)18(5)31-23)32-21-13-16(3)25(17(4)14-21)19-6-8-20(9-7-19)27(28,29)30/h6-11,13-15,24,32H,12H2,1-5H3,(H,33,34).
What are the key properties of 6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid?
6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid has a molecular weight of 470.54 g/mol, XLogP of 7.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]anilino]-3-methylbutyl]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 151190192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).