5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid

C20H18F3N5O3 — CID 141193601

IUPAC5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1cccc(NC(=O)N2CCN(c3nc(C(F)(F)F)c(C(=O)O)cc3C#N)CC2)c1
InChIInChI=1S/C20H18F3N5O3/c1-12-3-2-4-14(9-12)25-19(31)28-7-5-27(6-8-28)17-13(11-24)10-15(18(29)30)16(26-17)20(21,22)23/h2-4,9-10H,5-8H2,1H3,(H,25,31)(H,29,30)
InChIKeyDKVCUHKAOJONCU-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.33
Rot. Bonds3

About 5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid

5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 141193601) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID141193601
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1cccc(NC(=O)N2CCN(c3nc(C(F)(F)F)c(C(=O)O)cc3C#N)CC2)c1
InChIInChI=1S/C20H18F3N5O3/c1-12-3-2-4-14(9-12)25-19(31)28-7-5-27(6-8-28)17-13(11-24)10-15(18(29)30)16(26-17)20(21,22)23/h2-4,9-10H,5-8H2,1H3,(H,25,31)(H,29,30)
InChIKeyDKVCUHKAOJONCU-UHFFFAOYSA-N
XLogP3.33
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 158406625
ethyl 5-cyano-6-[4-[[(1S)-1-phenylethyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24752131
ethyl 5-cyano-6-[4-[(2-methylphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24752270
4-(3-cyanophenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 113111248
4-(3-cyano-6,7-dimethylquinolin-2-yl)-N-(3-cyanophenyl)-1,4-diazepane-1-carboxamide
CID 43815109
N-(3-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111218
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate
CID 53052228
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 851976
4-isoquinolin-4-yl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 166184115
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 5169182

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 141193601) is 5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1cccc(NC(=O)N2CCN(c3nc(C(F)(F)F)c(C(=O)O)cc3C#N)CC2)c1.
What is the InChIKey of 5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is DKVCUHKAOJONCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-12-3-2-4-14(9-12)25-19(31)28-7-5-27(6-8-28)17-13(11-24)10-15(18(29)30)16(26-17)20(21,22)23/h2-4,9-10H,5-8H2,1H3,(H,25,31)(H,29,30).
What are the key properties of 5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 433.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 141193601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).