ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate

C27H25F6N5O4 — CID 58040230

IUPACethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(-c3nc(Cc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1
InChIInChI=1S/C27H25F6N5O4/c1-2-41-25(40)38-11-9-37(10-12-38)23(39)19-7-4-6-18(15-19)22-34-21(35-24(36-22)42-16-26(28,29)30)14-17-5-3-8-20(13-17)27(31,32)33/h3-8,13,15H,2,9-12,14,16H2,1H3
InChIKeySQZIZKHJDRRWPE-UHFFFAOYSA-N
MW597.52 g/mol
LogP5.00
Rot. Bonds7

About ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate

ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 58040230) has the molecular formula C27H25F6N5O4 and a molecular weight of 597.52 g/mol. Its IUPAC name is ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate
PubChem CID58040230
Molecular FormulaC27H25F6N5O4
Molecular Weight597.52 g/mol
Exact Mass597.18
IUPAC Nameethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(-c3nc(Cc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1
InChIInChI=1S/C27H25F6N5O4/c1-2-41-25(40)38-11-9-37(10-12-38)23(39)19-7-4-6-18(15-19)22-34-21(35-24(36-22)42-16-26(28,29)30)14-17-5-3-8-20(13-17)27(31,32)33/h3-8,13,15H,2,9-12,14,16H2,1H3
InChIKeySQZIZKHJDRRWPE-UHFFFAOYSA-N
XLogP5.00
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-(pyridin-4-ylmethyl)-4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine
CID 87237426
[4-(2-methylpropyl)piperazin-1-yl]-[3-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
CID 58040293
[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 58040326
1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one
CID 58039879
2-chloro-4-ethoxy-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 58039427
3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide
CID 91245049
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate
CID 107877787
N-piperidin-4-yl-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine
CID 58039451
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
2-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 87237269

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate (CID 58040230) is ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccc(-c3nc(Cc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)CC1.
What is the InChIKey of ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is SQZIZKHJDRRWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N5O4/c1-2-41-25(40)38-11-9-37(10-12-38)23(39)19-7-4-6-18(15-19)22-34-21(35-24(36-22)42-16-26(28,29)30)14-17-5-3-8-20(13-17)27(31,32)33/h3-8,13,15H,2,9-12,14,16H2,1H3.
What are the key properties of ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 597.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 58040230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).