(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C27H27F3N2O4 — CID 6711044

IUPAC(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCOc1cc(COC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H27F3N2O4/c1-34-25-17-21(7-12-24(25)35-18-20-5-3-2-4-6-20)19-36-26(33)32-15-13-31(14-16-32)23-10-8-22(9-11-23)27(28,29)30/h2-12,17H,13-16,18-19H2,1H3
InChIKeyHGJMBTOWHPJDMF-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.75
Rot. Bonds7

About (3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 6711044) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is (3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID6711044
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCOc1cc(COC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H27F3N2O4/c1-34-25-17-21(7-12-24(25)35-18-20-5-3-2-4-6-20)19-36-26(33)32-15-13-31(14-16-32)23-10-8-22(9-11-23)27(28,29)30/h2-12,17H,13-16,18-19H2,1H3
InChIKeyHGJMBTOWHPJDMF-UHFFFAOYSA-N
XLogP5.75
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6735211
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
CID 176656702
4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 101044684
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6734517
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3873600
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 45104642
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of (3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 6711044) is (3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for (3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for (3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is COc1cc(COC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of (3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is HGJMBTOWHPJDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-34-25-17-21(7-12-24(25)35-18-20-5-3-2-4-6-20)19-36-26(33)32-15-13-31(14-16-32)23-10-8-22(9-11-23)27(28,29)30/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of (3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 500.52 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 6711044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).