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

C25H23F4N5O3 — CID 158577193

IUPACmethyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C(=O)CCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C25H23F4N5O3/c1-37-24(36)34-10-8-33(9-11-34)18-3-4-20(31-15-18)21(35)5-2-16-12-19(26)23(32-14-16)17-6-7-30-22(13-17)25(27,28)29/h3-4,6-7,12-15H,2,5,8-11H2,1H3
InChIKeyWMZXHLDHHVZFJE-UHFFFAOYSA-N
MW517.48 g/mol
LogP4.40
Rot. Bonds6

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

methyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 158577193) has the molecular formula C25H23F4N5O3 and a molecular weight of 517.48 g/mol. Its IUPAC name is methyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID158577193
Molecular FormulaC25H23F4N5O3
Molecular Weight517.48 g/mol
Exact Mass517.17
IUPAC Namemethyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C(=O)CCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C25H23F4N5O3/c1-37-24(36)34-10-8-33(9-11-34)18-3-4-20(31-15-18)21(35)5-2-16-12-19(26)23(32-14-16)17-6-7-30-22(13-17)25(27,28)29/h3-4,6-7,12-15H,2,5,8-11H2,1H3
InChIKeyWMZXHLDHHVZFJE-UHFFFAOYSA-N
XLogP4.40
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one
CID 158680249
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]acetamide
CID 46927436
tert-butyl 4-[5-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 86679720
methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 58447725
4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 58576445
methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 157349603
N-[[6-[2-(1,1-difluoroethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide
CID 118500233
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 109194209
tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate
CID 161289467
ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate
CID 114011876
ethyl 4-[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109187379
ethyl 4-[6-(2-phenylethylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109191756

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate (CID 158577193) is methyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(C(=O)CCc3cnc(-c4ccnc(C(F)(F)F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of methyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is WMZXHLDHHVZFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O3/c1-37-24(36)34-10-8-33(9-11-34)18-3-4-20(31-15-18)21(35)5-2-16-12-19(26)23(32-14-16)17-6-7-30-22(13-17)25(27,28)29/h3-4,6-7,12-15H,2,5,8-11H2,1H3.
What are the key properties of methyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate?
methyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 517.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[3-[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]propanoyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 158577193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).