4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid

C21H20F3N5O3 — CID 18753321

IUPAC4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
SMILESCC1CN(c2ccc(C#N)c(C(F)(F)F)c2)C(C)CN1C(=O)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C21H20F3N5O3/c1-12-11-29(20(32)27-15-5-6-26-18(7-15)19(30)31)13(2)10-28(12)16-4-3-14(9-25)17(8-16)21(22,23)24/h3-8,12-13H,10-11H2,1-2H3,(H,30,31)(H,26,27,32)
InChIKeyHOYQETPHDSFGLL-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.80
Rot. Bonds3

About 4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid

4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 18753321) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
PubChem CID18753321
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
SMILESCC1CN(c2ccc(C#N)c(C(F)(F)F)c2)C(C)CN1C(=O)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C21H20F3N5O3/c1-12-11-29(20(32)27-15-5-6-26-18(7-15)19(30)31)13(2)10-28(12)16-4-3-14(9-25)17(8-16)21(22,23)24/h3-8,12-13H,10-11H2,1-2H3,(H,30,31)(H,26,27,32)
InChIKeyHOYQETPHDSFGLL-UHFFFAOYSA-N
XLogP3.80
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid (CID 18753321) is 4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid is CC1CN(c2ccc(C#N)c(C(F)(F)F)c2)C(C)CN1C(=O)Nc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid?
The InChIKey is HOYQETPHDSFGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-12-11-29(20(32)27-15-5-6-26-18(7-15)19(30)31)13(2)10-28(12)16-4-3-14(9-25)17(8-16)21(22,23)24/h3-8,12-13H,10-11H2,1-2H3,(H,30,31)(H,26,27,32).
What are the key properties of 4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid?
4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 447.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 18753321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).