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

C21H27F6N3O2 — CID 155070841

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESCCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1
InChIInChI=1S/C21H27F6N3O2/c1-2-15-5-6-16(17(13-15)29-7-3-4-8-29)14-28-9-11-30(12-10-28)19(31)32-18(20(22,23)24)21(25,26)27/h5-6,13,18H,2-4,7-12,14H2,1H3
InChIKeySFOYQLOIKLTLHI-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.60
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 155070841) has the molecular formula C21H27F6N3O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID155070841
Molecular FormulaC21H27F6N3O2
Molecular Weight467.45 g/mol
Exact Mass467.20
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESCCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1
InChIInChI=1S/C21H27F6N3O2/c1-2-15-5-6-16(17(13-15)29-7-3-4-8-29)14-28-9-11-30(12-10-28)19(31)32-18(20(22,23)24)21(25,26)27/h5-6,13,18H,2-4,7-12,14H2,1H3
InChIKeySFOYQLOIKLTLHI-UHFFFAOYSA-N
XLogP4.60
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
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-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 122549383
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid
CID 174235215
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]-1-methylpiperazine-2-carboxylic acid
CID 161060563
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
(2S)-1-[1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 138706628
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-(2,2-dihydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 166719256
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-[[4-methyl-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 122549424

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate (CID 155070841) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate is CCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is SFOYQLOIKLTLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F6N3O2/c1-2-15-5-6-16(17(13-15)29-7-3-4-8-29)14-28-9-11-30(12-10-28)19(31)32-18(20(22,23)24)21(25,26)27/h5-6,13,18H,2-4,7-12,14H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 467.45 g/mol, XLogP of 4.60, 5 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-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155070841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).