1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid

C28H29F3N2O4 — CID 138532512

IUPAC1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cc(F)c(C)c(F)c2F)C(C(=O)O)=C(CCN2CCc3ccccc3CC2)N1C
InChIInChI=1S/C28H29F3N2O4/c1-15-20(29)14-19(26(31)25(15)30)23-22(27(34)35)16(2)32(3)21(24(23)28(36)37)10-13-33-11-8-17-6-4-5-7-18(17)9-12-33/h4-7,14,23H,8-13H2,1-3H3,(H,34,35)(H,36,37)
InChIKeySEGDRQUVYKJYPY-UHFFFAOYSA-N
MW514.54 g/mol
LogP4.63
Rot. Bonds6

About 1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid

1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 138532512) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is 1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid
PubChem CID138532512
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Name1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cc(F)c(C)c(F)c2F)C(C(=O)O)=C(CCN2CCc3ccccc3CC2)N1C
InChIInChI=1S/C28H29F3N2O4/c1-15-20(29)14-19(26(31)25(15)30)23-22(27(34)35)16(2)32(3)21(24(23)28(36)37)10-13-33-11-8-17-6-4-5-7-18(17)9-12-33/h4-7,14,23H,8-13H2,1-3H3,(H,34,35)(H,36,37)
InChIKeySEGDRQUVYKJYPY-UHFFFAOYSA-N
XLogP4.63
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 175007260
4-(2-chlorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 21411664
(1-methylpiperidin-4-yl)methyl (1S)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167673810
4-(3-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 21411660
(1-methylpiperidin-4-yl)methyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397683
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
(E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 158743302
(1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167541739
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 142349412

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid (CID 138532512) is 1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cc(F)c(C)c(F)c2F)C(C(=O)O)=C(CCN2CCc3ccccc3CC2)N1C.
What is the InChIKey of 1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is SEGDRQUVYKJYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-15-20(29)14-19(26(31)25(15)30)23-22(27(34)35)16(2)32(3)21(24(23)28(36)37)10-13-33-11-8-17-6-4-5-7-18(17)9-12-33/h4-7,14,23H,8-13H2,1-3H3,(H,34,35)(H,36,37).
What are the key properties of 1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 514.54 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 138532512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).