5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid

C24H28F3N3O3 — CID 154035024

IUPAC5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2ccc(CN3CCC(N(C)C)C3C)c(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C24H28F3N3O3/c1-14-5-8-18(12-19(14)23(32)33)28-22(31)16-6-7-17(20(11-16)24(25,26)27)13-30-10-9-21(15(30)2)29(3)4/h5-8,11-12,15,21H,9-10,13H2,1-4H3,(H,28,31)(H,32,33)
InChIKeyUEWGTULHZUPPBK-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.49
Rot. Bonds6

About 5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid

5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid (PubChem CID 154035024) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid
PubChem CID154035024
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2ccc(CN3CCC(N(C)C)C3C)c(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C24H28F3N3O3/c1-14-5-8-18(12-19(14)23(32)33)28-22(31)16-6-7-17(20(11-16)24(25,26)27)13-30-10-9-21(15(30)2)29(3)4/h5-8,11-12,15,21H,9-10,13H2,1-4H3,(H,28,31)(H,32,33)
InChIKeyUEWGTULHZUPPBK-UHFFFAOYSA-N
XLogP4.49
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
3-(tert-butylamino)-4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 159915545
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 59346396
tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 46839045
N-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
CID 72545199
N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-ethynyl-4-methylbenzamide
CID 86632313
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348
4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-pyridin-3-ylbenzamide
CID 70992760
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid (CID 154035024) is 5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)c2ccc(CN3CCC(N(C)C)C3C)c(C(F)(F)F)c2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid?
The InChIKey is UEWGTULHZUPPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-14-5-8-18(12-19(14)23(32)33)28-22(31)16-6-7-17(20(11-16)24(25,26)27)13-30-10-9-21(15(30)2)29(3)4/h5-8,11-12,15,21H,9-10,13H2,1-4H3,(H,28,31)(H,32,33).
What are the key properties of 5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid?
5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid has a molecular weight of 463.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[3-(dimethylamino)-2-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 154035024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).