3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid

C19H23F6N3O4 — CID 134507789

IUPAC3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(NCCC(=O)O)c1
InChIInChI=1S/C19H23F6N3O4/c1-12-2-3-13(14(10-12)26-5-4-15(29)30)11-27-6-8-28(9-7-27)17(31)32-16(18(20,21)22)19(23,24)25/h2-3,10,16,26H,4-9,11H2,1H3,(H,29,30)
InChIKeyFVMGRLRAXUSJIT-UHFFFAOYSA-N
MW471.40 g/mol
LogP3.63
Rot. Bonds7

About 3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid

3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid (PubChem CID 134507789) has the molecular formula C19H23F6N3O4 and a molecular weight of 471.40 g/mol. Its IUPAC name is 3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
PubChem CID134507789
Molecular FormulaC19H23F6N3O4
Molecular Weight471.40 g/mol
Exact Mass471.16
IUPAC Name3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(NCCC(=O)O)c1
InChIInChI=1S/C19H23F6N3O4/c1-12-2-3-13(14(10-12)26-5-4-15(29)30)11-27-6-8-28(9-7-27)17(31)32-16(18(20,21)22)19(23,24)25/h2-3,10,16,26H,4-9,11H2,1H3,(H,29,30)
InChIKeyFVMGRLRAXUSJIT-UHFFFAOYSA-N
XLogP3.63
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
CID 152812921
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuterio-4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;4-[5-methyl-2-[[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid
CID 159844651
tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 134507804
(2R)-2-[5-chloro-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-chloro-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]propanoic acid;methane;(2R)-2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]propanoic acid;2-[2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]acetic acid;4-[2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]butanoic acid;3-[2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]propanoic acid
CID 159408374
(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-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]-1-methylpiperazine-2-carboxylic acid
CID 161060563
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]morpholine-3-carboxylic acid
CID 122549421
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
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-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 167004507
4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbutanoic acid
CID 167004673

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid?
The IUPAC name of 3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid (CID 134507789) is 3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid.
What is the SMILES notation for 3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid?
The canonical SMILES for 3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(NCCC(=O)O)c1.
What is the InChIKey of 3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid?
The InChIKey is FVMGRLRAXUSJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F6N3O4/c1-12-2-3-13(14(10-12)26-5-4-15(29)30)11-27-6-8-28(9-7-27)17(31)32-16(18(20,21)22)19(23,24)25/h2-3,10,16,26H,4-9,11H2,1H3,(H,29,30).
What are the key properties of 3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid?
3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid has a molecular weight of 471.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid is sourced from PubChem (CID 134507789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).