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

C22H21F4N5O3 — CID 24752711

IUPACethyl 5-cyano-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3cccc(F)c3)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)30-6-8-31(9-7-30)21(33)28-13-14-4-3-5-16(23)10-14/h3-5,10-11H,2,6-9,13H2,1H3,(H,28,33)
InChIKeyHZBIQLIMXIFPNM-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.32
Rot. Bonds5

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

ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24752711) has the molecular formula C22H21F4N5O3 and a molecular weight of 479.43 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24752711
Molecular FormulaC22H21F4N5O3
Molecular Weight479.43 g/mol
Exact Mass479.16
IUPAC Nameethyl 5-cyano-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3cccc(F)c3)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)30-6-8-31(9-7-30)21(33)28-13-14-4-3-5-16(23)10-14/h3-5,10-11H,2,6-9,13H2,1H3,(H,28,33)
InChIKeyHZBIQLIMXIFPNM-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

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

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Related Compounds

Azd-1283
CID 23649325
Methyl 6-(benzylamino)-5-cyano-2-methylnicotinate
CID 1471725
Ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746549
Ethyl 6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 2746550
Ethyl 6-[4-({[(2-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)nicotinate
CID 11497605
Ethyl 5-cyano-2-methyl-6-[3-({[(phenylsulfonyl)amino]carbonyl}amino)azetidin-1-yl]nicotinate
CID 11503160
Ethyl 5-cyano-6-[4-({[(4-fluorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-2-(trifluoromethyl)nicotinate
CID 11570029
Ethyl 5-cyano-6-[4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-2-(trifluoromethyl)nicotinate
CID 11663657
Ethyl 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
CID 11684912
Ethyl 6-[4-({[(4-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)nicotinate
CID 11699570
Ethyl 5-cyano-6-[4-({[(4-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-2-(trifluoromethyl)nicotinate
CID 11706351
Ethyl 5-cyano-2-methyl-6-(4-{[(phenylsulfonyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 11712235

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24752711) is ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3cccc(F)c3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is HZBIQLIMXIFPNM-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)30-6-8-31(9-7-30)21(33)28-13-14-4-3-5-16(23)10-14/h3-5,10-11H,2,6-9,13H2,1H3,(H,28,33).
What are the key properties of ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(3-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-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24752711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).