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

C19H22F6N2O5 — CID 152812921

IUPAC(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(O[C@@H](C)C(=O)O)c1
InChIInChI=1S/C19H22F6N2O5/c1-11-3-4-13(14(9-11)31-12(2)15(28)29)10-26-5-7-27(8-6-26)17(30)32-16(18(20,21)22)19(23,24)25/h3-4,9,12,16H,5-8,10H2,1-2H3,(H,28,29)/t12-/m0/s1
InChIKeySRSBLOSACHXYGJ-LBPRGKRZSA-N
MW472.38 g/mol
LogP3.59
Rot. Bonds6

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

(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid (PubChem CID 152812921) has the molecular formula C19H22F6N2O5 and a molecular weight of 472.38 g/mol. Its IUPAC name is (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
PubChem CID152812921
Molecular FormulaC19H22F6N2O5
Molecular Weight472.38 g/mol
Exact Mass472.14
IUPAC Name(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(O[C@@H](C)C(=O)O)c1
InChIInChI=1S/C19H22F6N2O5/c1-11-3-4-13(14(9-11)31-12(2)15(28)29)10-26-5-7-27(8-6-26)17(30)32-16(18(20,21)22)19(23,24)25/h3-4,9,12,16H,5-8,10H2,1-2H3,(H,28,29)/t12-/m0/s1
InChIKeySRSBLOSACHXYGJ-LBPRGKRZSA-N
XLogP3.59
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate
CID 159048915
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
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657184
(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-[[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 122549383
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate
CID 134509420
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(morpholin-4-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 122530048
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-benzylpiperazine-1-carboxylate
CID 118098574

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid (CID 152812921) is (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(O[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid?
The InChIKey is SRSBLOSACHXYGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F6N2O5/c1-11-3-4-13(14(9-11)31-12(2)15(28)29)10-26-5-7-27(8-6-26)17(30)32-16(18(20,21)22)19(23,24)25/h3-4,9,12,16H,5-8,10H2,1-2H3,(H,28,29)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid?
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid has a molecular weight of 472.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid is sourced from PubChem (CID 152812921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).