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

C19H22ClF6N3O3 — CID 71656981

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCOCC3)cc2Cl)CC1
InChIInChI=1S/C19H22ClF6N3O3/c20-15-11-14(28-7-9-31-10-8-28)2-1-13(15)12-27-3-5-29(6-4-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-2,11,16H,3-10,12H2
InChIKeyVIDXUIDVWFXJOO-UHFFFAOYSA-N
MW489.84 g/mol
LogP3.92
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 71656981) has the molecular formula C19H22ClF6N3O3 and a molecular weight of 489.84 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID71656981
Molecular FormulaC19H22ClF6N3O3
Molecular Weight489.84 g/mol
Exact Mass489.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCOCC3)cc2Cl)CC1
InChIInChI=1S/C19H22ClF6N3O3/c20-15-11-14(28-7-9-31-10-8-28)2-1-13(15)12-27-3-5-29(6-4-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-2,11,16H,3-10,12H2
InChIKeyVIDXUIDVWFXJOO-UHFFFAOYSA-N
XLogP3.92
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.84
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-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

Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-chlorobenzyl)piperazine-1-carboxylate
CID 122530045
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657185
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657292
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[5-chloro-2-(morpholin-4-yl)phenyl]methyl]piperazine-1-carboxylate
CID 71657398
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[3-chloro-2-(morpholin-4-yl)phenyl]methyl]piperazine-1-carboxylate
CID 89677087
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 130346049
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-chloro-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 155510849
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-chloro-6-(morpholin-4-yl)phenyl]methyl]piperazine-1-carboxylate
CID 71657395
US10030020, Example 33
CID 132114518
US10030020, Example 127
CID 132114528
US10030020, Example 79
CID 132114538
US10030020, Example 19
CID 132114543

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate (CID 71656981) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCOCC3)cc2Cl)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is VIDXUIDVWFXJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF6N3O3/c20-15-11-14(28-7-9-31-10-8-28)2-1-13(15)12-27-3-5-29(6-4-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-2,11,16H,3-10,12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 489.84 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71656981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).