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

C25H22F3N5O3 — CID 24750557

IUPACethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C25H22F3N5O3/c1-2-36-23(34)20-14-18(15-29)22(31-21(20)25(26,27)28)32-9-11-33(12-10-32)24(35)30-19-8-7-16-5-3-4-6-17(16)13-19/h3-8,13-14H,2,9-12H2,1H3,(H,30,35)
InChIKeyYLHXUNCMWADQFJ-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.66
Rot. Bonds4

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

ethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24750557) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24750557
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Nameethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)nc1C(F)(F)F
InChIInChI=1S/C25H22F3N5O3/c1-2-36-23(34)20-14-18(15-29)22(31-21(20)25(26,27)28)32-9-11-33(12-10-32)24(35)30-19-8-7-16-5-3-4-6-17(16)13-19/h3-8,13-14H,2,9-12H2,1H3,(H,30,35)
InChIKeyYLHXUNCMWADQFJ-UHFFFAOYSA-N
XLogP4.66
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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 5-cyano-6-[4-({[1-(3-isopropenylphenyl)-1-methylethyl]amino}carbonyl)-piperazin-1-yl]-2-(trifluoromethyl)nicotinate
CID 24750874
Ethyl 5-cyano-6-(4-{[(2-phenylethyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24751297
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-cyanonicotinate
CID 24751574
Ethyl 5-chloro-6-{4-[(2-naphthylamino)carbonyl]piperazin-1-yl}nicotinate
CID 24751712
Ethyl 5-chloro-6-{4-[(1-naphthylamino)carbonyl]piperazin-1-yl}nicotinate
CID 24751997
Ethyl 5-cyano-6-(4-{[(2-isopropylphenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752128
Ethyl 5-cyano-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752130
Ethyl 5-cyano-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]-2-(trifluoro-methyl)nicotinate
CID 24752131
Ethyl 5-cyano-6-(4-{[(2-methylbenzyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752270
Ethyl 6-(4-{[(2-chlorobenzyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 24752271

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24750557) is ethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is YLHXUNCMWADQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-2-36-23(34)20-14-18(15-29)22(31-21(20)25(26,27)28)32-9-11-33(12-10-32)24(35)30-19-8-7-16-5-3-4-6-17(16)13-19/h3-8,13-14H,2,9-12H2,1H3,(H,30,35).
What are the key properties of ethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 497.48 g/mol, XLogP of 4.66, 4 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-(naphthalen-2-ylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24750557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).