methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate

C24H22F4N6O3 — CID 56598623

IUPACmethyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)cn2)CC1
InChIInChI=1S/C24H22F4N6O3/c1-37-23(36)34-8-6-33(7-9-34)20-3-2-17(14-30-20)22(35)32-13-15-10-18(25)21(31-12-15)16-4-5-29-19(11-16)24(26,27)28/h2-5,10-12,14H,6-9,13H2,1H3,(H,32,35)
InChIKeyXQKRNOHVEDVHEU-UHFFFAOYSA-N
MW518.47 g/mol
LogP3.51
Rot. Bonds5

About methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate

methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 56598623) has the molecular formula C24H22F4N6O3 and a molecular weight of 518.47 g/mol. Its IUPAC name is methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID56598623
Molecular FormulaC24H22F4N6O3
Molecular Weight518.47 g/mol
Exact Mass518.17
IUPAC Namemethyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)cn2)CC1
InChIInChI=1S/C24H22F4N6O3/c1-37-23(36)34-8-6-33(7-9-34)20-3-2-17(14-30-20)22(35)32-13-15-10-18(25)21(31-12-15)16-4-5-29-19(11-16)24(26,27)28/h2-5,10-12,14H,6-9,13H2,1H3,(H,32,35)
InChIKeyXQKRNOHVEDVHEU-UHFFFAOYSA-N
XLogP3.51
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 56598623) is methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(C(=O)NCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)cn2)CC1.
What is the InChIKey of methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is XQKRNOHVEDVHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O3/c1-37-23(36)34-8-6-33(7-9-34)20-3-2-17(14-30-20)22(35)32-13-15-10-18(25)21(31-12-15)16-4-5-29-19(11-16)24(26,27)28/h2-5,10-12,14H,6-9,13H2,1H3,(H,32,35).
What are the key properties of methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 518.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 56598623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).