1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C22H26F9N3O4 — CID 134496469

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCCNc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H26F9N3O4/c1-2-37-17(35)4-3-7-32-16-12-15(20(23,24)25)6-5-14(16)13-33-8-10-34(11-9-33)19(36)38-18(21(26,27)28)22(29,30)31/h5-6,12,18,32H,2-4,7-11,13H2,1H3
InChIKeyQRQZSCKCQQDAKX-UHFFFAOYSA-N
MW567.45 g/mol
LogP5.21
Rot. Bonds9

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 134496469) has the molecular formula C22H26F9N3O4 and a molecular weight of 567.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID134496469
Molecular FormulaC22H26F9N3O4
Molecular Weight567.45 g/mol
Exact Mass567.18
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCCNc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H26F9N3O4/c1-2-37-17(35)4-3-7-32-16-12-15(20(23,24)25)6-5-14(16)13-33-8-10-34(11-9-33)19(36)38-18(21(26,27)28)22(29,30)31/h5-6,12,18,32H,2-4,7-11,13H2,1H3
InChIKeyQRQZSCKCQQDAKX-UHFFFAOYSA-N
XLogP5.21
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 154023539
3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
CID 134507789
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
(2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)anilino]propanoic acid
CID 134532368
4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 154023548
(2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid
CID 134496709
[2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 151671386
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 1-[[2-(2-hydroxyethylamino)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155120501
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-hydroxy-2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156577150
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 134496469) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CCOC(=O)CCCNc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is QRQZSCKCQQDAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F9N3O4/c1-2-37-17(35)4-3-7-32-16-12-15(20(23,24)25)6-5-14(16)13-33-8-10-34(11-9-33)19(36)38-18(21(26,27)28)22(29,30)31/h5-6,12,18,32H,2-4,7-11,13H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 567.45 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134496469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).