carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate

C21H23ClF6N2O4 — CID 160735510

IUPACcarbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2C2CCCC2)CC1.O=C=O
InChIInChI=1S/C20H23ClF6N2O2.CO2/c21-15-6-5-14(16(11-15)13-3-1-2-4-13)12-28-7-9-29(10-8-28)18(30)31-17(19(22,23)24)20(25,26)27;2-1-3/h5-6,11,13,17H,1-4,7-10,12H2;
InChIKeyRUWWARYYVQNXCP-UHFFFAOYSA-N
MW516.87 g/mol
LogP5.16
Rot. Bonds4

About carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate

carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 160735510) has the molecular formula C21H23ClF6N2O4 and a molecular weight of 516.87 g/mol. Its IUPAC name is carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate
PubChem CID160735510
Molecular FormulaC21H23ClF6N2O4
Molecular Weight516.87 g/mol
Exact Mass516.13
IUPAC Namecarbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2C2CCCC2)CC1.O=C=O
InChIInChI=1S/C20H23ClF6N2O2.CO2/c21-15-6-5-14(16(11-15)13-3-1-2-4-13)12-28-7-9-29(10-8-28)18(30)31-17(19(22,23)24)20(25,26)27;2-1-3/h5-6,11,13,17H,1-4,7-10,12H2;
InChIKeyRUWWARYYVQNXCP-UHFFFAOYSA-N
XLogP5.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.87
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)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-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate
CID 134514876
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 159322921
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657394
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134365443
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(azetidine-1-carbonyl)-2-chlorophenyl]methyl]piperazine-1-carboxylate
CID 71656218
(2S)-4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
CID 134349113
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 138746910
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;hydrochloride
CID 134522559
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 159829280
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 167004507
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155512542

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate (CID 160735510) is carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2C2CCCC2)CC1.O=C=O.
What is the InChIKey of carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is RUWWARYYVQNXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF6N2O2.CO2/c21-15-6-5-14(16(11-15)13-3-1-2-4-13)12-28-7-9-29(10-8-28)18(30)31-17(19(22,23)24)20(25,26)27;2-1-3/h5-6,11,13,17H,1-4,7-10,12H2;.
What are the key properties of carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate?
carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 516.87 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 160735510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).