2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid

C19H22ClF6N3O5 — CID 134496325

IUPAC2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid
SMILESO=C(O)COCCNc1ccc(Cl)cc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C19H22ClF6N3O5/c20-13-1-2-14(27-3-8-33-11-15(30)31)12(9-13)10-28-4-6-29(7-5-28)17(32)34-16(18(21,22)23)19(24,25)26/h1-2,9,16,27H,3-8,10-11H2,(H,30,31)
InChIKeyDGPMLALAYPQVTG-UHFFFAOYSA-N
MW521.84 g/mol
LogP3.60
Rot. Bonds9

About 2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid

2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid (PubChem CID 134496325) has the molecular formula C19H22ClF6N3O5 and a molecular weight of 521.84 g/mol. Its IUPAC name is 2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid
PubChem CID134496325
Molecular FormulaC19H22ClF6N3O5
Molecular Weight521.84 g/mol
Exact Mass521.12
IUPAC Name2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid
SMILESO=C(O)COCCNc1ccc(Cl)cc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C19H22ClF6N3O5/c20-13-1-2-14(27-3-8-33-11-15(30)31)12(9-13)10-28-4-6-29(7-5-28)17(32)34-16(18(21,22)23)19(24,25)26/h1-2,9,16,27H,3-8,10-11H2,(H,30,31)
InChIKeyDGPMLALAYPQVTG-UHFFFAOYSA-N
XLogP3.60
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.84
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[[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-(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-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657394
carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate
CID 160735510
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(azetidine-1-carbonyl)-2-chlorophenyl]methyl]piperazine-1-carboxylate
CID 71656218
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-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134496469
(2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)anilino]propanoic acid
CID 134532368
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[2-(1-hydroxyethyl)-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]piperazine-1-carboxylate
CID 166650548

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid (CID 134496325) is 2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid is O=C(O)COCCNc1ccc(Cl)cc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid?
The InChIKey is DGPMLALAYPQVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF6N3O5/c20-13-1-2-14(27-3-8-33-11-15(30)31)12(9-13)10-28-4-6-29(7-5-28)17(32)34-16(18(21,22)23)19(24,25)26/h1-2,9,16,27H,3-8,10-11H2,(H,30,31).
What are the key properties of 2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid?
2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid has a molecular weight of 521.84 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid is sourced from PubChem (CID 134496325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).