1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate

C20H24ClF6N3O2 — CID 155510849

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCCCC2)CC1
InChIInChI=1S/C20H24ClF6N3O2/c21-15-5-4-14(16(12-15)29-6-2-1-3-7-29)13-28-8-10-30(11-9-28)18(31)32-17(19(22,23)24)20(25,26)27/h4-5,12,17H,1-3,6-11,13H2
InChIKeySDBPHDLWGUUULJ-UHFFFAOYSA-N
MW487.87 g/mol
LogP5.08
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 155510849) has the molecular formula C20H24ClF6N3O2 and a molecular weight of 487.87 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID155510849
Molecular FormulaC20H24ClF6N3O2
Molecular Weight487.87 g/mol
Exact Mass487.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCCCC2)CC1
InChIInChI=1S/C20H24ClF6N3O2/c21-15-5-4-14(16(12-15)29-6-2-1-3-7-29)13-28-8-10-30(11-9-28)18(31)32-17(19(22,23)24)20(25,26)27/h4-5,12,17H,1-3,6-11,13H2
InChIKeySDBPHDLWGUUULJ-UHFFFAOYSA-N
XLogP5.08
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.87
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate 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 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate (CID 155510849) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCCCC2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is SDBPHDLWGUUULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF6N3O2/c21-15-5-4-14(16(12-15)29-6-2-1-3-7-29)13-28-8-10-30(11-9-28)18(31)32-17(19(22,23)24)20(25,26)27/h4-5,12,17H,1-3,6-11,13H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 487.87 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155510849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).