[1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate

C25H29F4N3O4 — CID 175555404

IUPAC[1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(CNC(=O)N(C)C2CCN(CC(OC(=O)C(F)(F)F)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H29F4N3O4/c1-31(24(34)30-15-17-3-9-21(35-2)10-4-17)20-11-13-32(14-12-20)16-22(36-23(33)25(27,28)29)18-5-7-19(26)8-6-18/h3-10,20,22H,11-16H2,1-2H3,(H,30,34)
InChIKeyACSBWRIHTNYGMT-UHFFFAOYSA-N
MW511.52 g/mol
LogP4.29
Rot. Bonds8

About [1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate

[1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate (PubChem CID 175555404) has the molecular formula C25H29F4N3O4 and a molecular weight of 511.52 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate
PubChem CID175555404
Molecular FormulaC25H29F4N3O4
Molecular Weight511.52 g/mol
Exact Mass511.21
IUPAC Name[1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(CNC(=O)N(C)C2CCN(CC(OC(=O)C(F)(F)F)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H29F4N3O4/c1-31(24(34)30-15-17-3-9-21(35-2)10-4-17)20-11-13-32(14-12-20)16-22(36-23(33)25(27,28)29)18-5-7-19(26)8-6-18/h3-10,20,22H,11-16H2,1-2H3,(H,30,34)
InChIKeyACSBWRIHTNYGMT-UHFFFAOYSA-N
XLogP4.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate (CID 175555404) is [1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate is COc1ccc(CNC(=O)N(C)C2CCN(CC(OC(=O)C(F)(F)F)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is ACSBWRIHTNYGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O4/c1-31(24(34)30-15-17-3-9-21(35-2)10-4-17)20-11-13-32(14-12-20)16-22(36-23(33)25(27,28)29)18-5-7-19(26)8-6-18/h3-10,20,22H,11-16H2,1-2H3,(H,30,34).
What are the key properties of [1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate?
[1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 511.52 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175555404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).