4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate

C25H23F3N2O4 — CID 101044684

IUPAC4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OCc2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H23F3N2O4/c26-25(27,28)22-9-6-18(7-10-22)16-33-23(31)29-11-13-30(14-12-29)24(32)34-17-19-5-8-20-3-1-2-4-21(20)15-19/h1-10,15H,11-14,16-17H2
InChIKeyXZJXFICHQTWMFF-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.45
Rot. Bonds4

About 4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate

4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate (PubChem CID 101044684) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate
PubChem CID101044684
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OCc2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H23F3N2O4/c26-25(27,28)22-9-6-18(7-10-22)16-33-23(31)29-11-13-30(14-12-29)24(32)34-17-19-5-8-20-3-1-2-4-21(20)15-19/h1-10,15H,11-14,16-17H2
InChIKeyXZJXFICHQTWMFF-UHFFFAOYSA-N
XLogP5.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6711044
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 122428094
1-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 154014777
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 87123270
benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
CID 87446866
(3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 171363974
benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate
CID 71242629
benzyl 4-[[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 126651869

Frequently Asked Questions

What is the IUPAC name of 4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate (CID 101044684) is 4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate is O=C(OCc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OCc2ccc3ccccc3c2)CC1.
What is the InChIKey of 4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate?
The InChIKey is XZJXFICHQTWMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c26-25(27,28)22-9-6-18(7-10-22)16-33-23(31)29-11-13-30(14-12-29)24(32)34-17-19-5-8-20-3-1-2-4-21(20)15-19/h1-10,15H,11-14,16-17H2.
What are the key properties of 4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate?
4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate has a molecular weight of 472.46 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 101044684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).