ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C22H21F4N5O3 — CID 53233471

IUPACethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H21F4N5O3/c1-2-34-20(32)17-11-15(12-27)19(29-18(17)22(24,25)26)30-7-9-31(10-8-30)21(33)28-13-14-3-5-16(23)6-4-14/h3-6,11H,2,7-10,13H2,1H3,(H,28,33)
InChIKeyUGONGPDPHLWEAP-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.32
Rot. Bonds5

About ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 53233471) has the molecular formula C22H21F4N5O3 and a molecular weight of 479.43 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID53233471
Molecular FormulaC22H21F4N5O3
Molecular Weight479.43 g/mol
Exact Mass479.16
IUPAC Nameethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C22H21F4N5O3/c1-2-34-20(32)17-11-15(12-27)19(29-18(17)22(24,25)26)30-7-9-31(10-8-30)21(33)28-13-14-3-5-16(23)6-4-14/h3-6,11H,2,7-10,13H2,1H3,(H,28,33)
InChIKeyUGONGPDPHLWEAP-UHFFFAOYSA-N
XLogP3.32
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 53233471) is ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(F)cc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is UGONGPDPHLWEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O3/c1-2-34-20(32)17-11-15(12-27)19(29-18(17)22(24,25)26)30-7-9-31(10-8-30)21(33)28-13-14-3-5-16(23)6-4-14/h3-6,11H,2,7-10,13H2,1H3,(H,28,33).
What are the key properties of ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 479.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 53233471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).