4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid

C23H22F3N5O3 — CID 67388181

IUPAC4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(C(=O)O)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C23H22F3N5O3/c1-30-13-28-21-18(12-27)29-17(11-19(21)30)15-2-3-20(16(10-15)23(24,25)26)34-9-6-14-4-7-31(8-5-14)22(32)33/h2-3,10-11,13-14H,4-9H2,1H3,(H,32,33)
InChIKeyLQKHJAJFVIMLAV-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.68
Rot. Bonds5

About 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid

4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid (PubChem CID 67388181) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid
PubChem CID67388181
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(C(=O)O)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C23H22F3N5O3/c1-30-13-28-21-18(12-27)29-17(11-19(21)30)15-2-3-20(16(10-15)23(24,25)26)34-9-6-14-4-7-31(8-5-14)22(32)33/h2-3,10-11,13-14H,4-9H2,1H3,(H,32,33)
InChIKeyLQKHJAJFVIMLAV-UHFFFAOYSA-N
XLogP4.68
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid (CID 67388181) is 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid is Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(C(=O)O)CC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid?
The InChIKey is LQKHJAJFVIMLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-30-13-28-21-18(12-27)29-17(11-19(21)30)15-2-3-20(16(10-15)23(24,25)26)34-9-6-14-4-7-31(8-5-14)22(32)33/h2-3,10-11,13-14H,4-9H2,1H3,(H,32,33).
What are the key properties of 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid?
4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid has a molecular weight of 473.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67388181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).