[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate

C34H39FN2O5 — CID 6735786

IUPAC[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate
SMILESCOc1ccc(CN2CCCC(COC(=O)N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)cc1OCc1ccccc1
InChIInChI=1S/C34H39FN2O5/c1-40-31-14-9-26(20-32(31)41-23-25-6-3-2-4-7-25)21-36-17-5-8-27(22-36)24-42-34(39)37-18-15-29(16-19-37)33(38)28-10-12-30(35)13-11-28/h2-4,6-7,9-14,20,27,29H,5,8,15-19,21-24H2,1H3
InChIKeyNCWOKGDGKCGNLH-UHFFFAOYSA-N
MW574.69 g/mol
LogP6.36
Rot. Bonds10

About [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate

[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate (PubChem CID 6735786) has the molecular formula C34H39FN2O5 and a molecular weight of 574.69 g/mol. Its IUPAC name is [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate
PubChem CID6735786
Molecular FormulaC34H39FN2O5
Molecular Weight574.69 g/mol
Exact Mass574.28
IUPAC Name[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate
SMILESCOc1ccc(CN2CCCC(COC(=O)N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)cc1OCc1ccccc1
InChIInChI=1S/C34H39FN2O5/c1-40-31-14-9-26(20-32(31)41-23-25-6-3-2-4-7-25)21-36-17-5-8-27(22-36)24-42-34(39)37-18-15-29(16-19-37)33(38)28-10-12-30(35)13-11-28/h2-4,6-7,9-14,20,27,29H,5,8,15-19,21-24H2,1H3
InChIKeyNCWOKGDGKCGNLH-UHFFFAOYSA-N
XLogP6.36
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate with MolForge

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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
[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]piperidine-3-carboxylic acid
CID 122040812
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90483542
azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 2933537
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
benzyl 4-[(5-acetyl-2-methoxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624647
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate?
The IUPAC name of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate (CID 6735786) is [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate.
What is the SMILES notation for [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate?
The canonical SMILES for [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate is COc1ccc(CN2CCCC(COC(=O)N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)cc1OCc1ccccc1.
What is the InChIKey of [1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate?
The InChIKey is NCWOKGDGKCGNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN2O5/c1-40-31-14-9-26(20-32(31)41-23-25-6-3-2-4-7-25)21-36-17-5-8-27(22-36)24-42-34(39)37-18-15-29(16-19-37)33(38)28-10-12-30(35)13-11-28/h2-4,6-7,9-14,20,27,29H,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-fluorobenzoyl)piperidine-1-carboxylate?
[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate has a molecular weight of 574.69 g/mol, XLogP of 6.36, 10 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-fluorobenzoyl)piperidine-1-carboxylate is sourced from PubChem (CID 6735786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).