ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C50H48F6N10O8 — CID 158406625

IUPACethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(OC)cc3)CC2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C27H24F3N5O4.C23H24F3N5O4/c1-2-38-25(36)22-16-18(17-31)24(33-23(22)27(28,29)30)34-12-14-35(15-13-34)26(37)32-19-8-10-21(11-9-19)39-20-6-4-3-5-7-20;1-3-35-21(32)18-12-16(13-27)20(29-19(18)23(24,25)26)30-8-10-31(11-9-30)22(33)28-14-15-4-6-17(34-2)7-5-15/h3-11,16H,2,12-15H2,1H3,(H,32,37);4-7,12H,3,8-11,14H2,1-2H3,(H,28,33)
InChIKeyGYTZCJMSMPUWGE-UHFFFAOYSA-N
MW1030.98 g/mol
LogP8.48
Rot. Bonds12

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

ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 158406625) has the molecular formula C50H48F6N10O8 and a molecular weight of 1030.98 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID158406625
Molecular FormulaC50H48F6N10O8
Molecular Weight1030.98 g/mol
Exact Mass1030.36
IUPAC Nameethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(OC)cc3)CC2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C27H24F3N5O4.C23H24F3N5O4/c1-2-38-25(36)22-16-18(17-31)24(33-23(22)27(28,29)30)34-12-14-35(15-13-34)26(37)32-19-8-10-21(11-9-19)39-20-6-4-3-5-7-20;1-3-35-21(32)18-12-16(13-27)20(29-19(18)23(24,25)26)30-8-10-31(11-9-30)22(33)28-14-15-4-6-17(34-2)7-5-15/h3-11,16H,2,12-15H2,1H3,(H,32,37);4-7,12H,3,8-11,14H2,1-2H3,(H,28,33)
InChIKeyGYTZCJMSMPUWGE-UHFFFAOYSA-N
XLogP8.48
TPSA215.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.98
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 158406625) is ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(OC)cc3)CC2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is GYTZCJMSMPUWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4.C23H24F3N5O4/c1-2-38-25(36)22-16-18(17-31)24(33-23(22)27(28,29)30)34-12-14-35(15-13-34)26(37)32-19-8-10-21(11-9-19)39-20-6-4-3-5-7-20;1-3-35-21(32)18-12-16(13-27)20(29-19(18)23(24,25)26)30-8-10-31(11-9-30)22(33)28-14-15-4-6-17(34-2)7-5-15/h3-11,16H,2,12-15H2,1H3,(H,32,37);4-7,12H,3,8-11,14H2,1-2H3,(H,28,33).
What are the key properties of ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 1030.98 g/mol, XLogP of 8.48, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-[(4-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 158406625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).