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

C33H38F3N3O4 — CID 6735211

IUPAC[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN2CCCC(COC(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)C2)cc1OCc1ccccc1
InChIInChI=1S/C33H38F3N3O4/c1-41-30-14-9-26(20-31(30)42-23-25-6-3-2-4-7-25)21-37-15-5-8-27(22-37)24-43-32(40)39-18-16-38(17-19-39)29-12-10-28(11-13-29)33(34,35)36/h2-4,6-7,9-14,20,27H,5,8,15-19,21-24H2,1H3
InChIKeyAQGKRJAIJWKVIR-UHFFFAOYSA-N
MW597.68 g/mol
LogP6.46
Rot. Bonds9

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

[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 6735211) has the molecular formula C33H38F3N3O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID6735211
Molecular FormulaC33H38F3N3O4
Molecular Weight597.68 g/mol
Exact Mass597.28
IUPAC Name[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN2CCCC(COC(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)C2)cc1OCc1ccccc1
InChIInChI=1S/C33H38F3N3O4/c1-41-30-14-9-26(20-31(30)42-23-25-6-3-2-4-7-25)21-37-15-5-8-27(22-37)24-43-32(40)39-18-16-38(17-19-39)29-12-10-28(11-13-29)33(34,35)36/h2-4,6-7,9-14,20,27H,5,8,15-19,21-24H2,1H3
InChIKeyAQGKRJAIJWKVIR-UHFFFAOYSA-N
XLogP6.46
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6711044
[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxylate
CID 6735875
[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate
CID 6735786
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6734517
azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 2933537
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90483542
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 6735211) is [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is COc1ccc(CN2CCCC(COC(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)C2)cc1OCc1ccccc1.
What is the InChIKey of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is AQGKRJAIJWKVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O4/c1-41-30-14-9-26(20-31(30)42-23-25-6-3-2-4-7-25)21-37-15-5-8-27(22-37)24-43-32(40)39-18-16-38(17-19-39)29-12-10-28(11-13-29)33(34,35)36/h2-4,6-7,9-14,20,27H,5,8,15-19,21-24H2,1H3.
What are the key properties of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 597.68 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 6735211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).