1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride

C31H40Cl2F2N2O4 — CID 70083400

IUPAC1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(NCc2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl.O
InChIInChI=1S/C31H36F2N2O3.2ClH.H2O/c1-22(36)26-8-13-29(30(20-26)37-2)38-19-3-16-35-17-14-25(15-18-35)31(24-6-11-28(33)12-7-24)34-21-23-4-9-27(32)10-5-23;;;/h4-13,20,25,31,34H,3,14-19,21H2,1-2H3;2*1H;1H2
InChIKeyNSBVLLAJZSDVCN-UHFFFAOYSA-N
MW613.57 g/mol
LogP6.21
Rot. Bonds12

About 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride

1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride (PubChem CID 70083400) has the molecular formula C31H40Cl2F2N2O4 and a molecular weight of 613.57 g/mol. Its IUPAC name is 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride.

Molecular Properties

Compound Name1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride
PubChem CID70083400
Molecular FormulaC31H40Cl2F2N2O4
Molecular Weight613.57 g/mol
Exact Mass612.23
IUPAC Name1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(NCc2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl.O
InChIInChI=1S/C31H36F2N2O3.2ClH.H2O/c1-22(36)26-8-13-29(30(20-26)37-2)38-19-3-16-35-17-14-25(15-18-35)31(24-6-11-28(33)12-7-24)34-21-23-4-9-27(32)10-5-23;;;/h4-13,20,25,31,34H,3,14-19,21H2,1-2H3;2*1H;1H2
InChIKeyNSBVLLAJZSDVCN-UHFFFAOYSA-N
XLogP6.21
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride?
The IUPAC name of 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride (CID 70083400) is 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride.
What is the SMILES notation for 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride?
The canonical SMILES for 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(NCc2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl.O.
What is the InChIKey of 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride?
The InChIKey is NSBVLLAJZSDVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O3.2ClH.H2O/c1-22(36)26-8-13-29(30(20-26)37-2)38-19-3-16-35-17-14-25(15-18-35)31(24-6-11-28(33)12-7-24)34-21-23-4-9-27(32)10-5-23;;;/h4-13,20,25,31,34H,3,14-19,21H2,1-2H3;2*1H;1H2.
What are the key properties of 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride?
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride has a molecular weight of 613.57 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride is sourced from PubChem (CID 70083400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).