2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid

C23H33F3N4O4 — CID 162242868

IUPAC2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N2CCC(NCC(=O)O)CC2)c1
InChIInChI=1S/C23H33F3N4O4/c1-16-3-4-18(20(13-16)29-7-5-19(6-8-29)27-14-21(31)32)15-28-9-11-30(12-10-28)22(33)34-17(2)23(24,25)26/h3-4,13,17,19,27H,5-12,14-15H2,1-2H3,(H,31,32)
InChIKeyMULXLPDPJCFVFT-UHFFFAOYSA-N
MW486.54 g/mol
LogP2.84
Rot. Bonds7

About 2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid

2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid (PubChem CID 162242868) has the molecular formula C23H33F3N4O4 and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid
PubChem CID162242868
Molecular FormulaC23H33F3N4O4
Molecular Weight486.54 g/mol
Exact Mass486.25
IUPAC Name2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N2CCC(NCC(=O)O)CC2)c1
InChIInChI=1S/C23H33F3N4O4/c1-16-3-4-18(20(13-16)29-7-5-19(6-8-29)27-14-21(31)32)15-28-9-11-30(12-10-28)22(33)34-17(2)23(24,25)26/h3-4,13,17,19,27H,5-12,14-15H2,1-2H3,(H,31,32)
InChIKeyMULXLPDPJCFVFT-UHFFFAOYSA-N
XLogP2.84
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid with MolForge

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Related Compounds

1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
4-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]morpholine-2-carboxylic acid;1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]pyrrolidine-3-carboxylic acid
CID 161069253
4-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]morpholine-3-carboxylic acid
CID 130455555
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-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate
CID 134509420
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-[[4-methyl-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 122549424
1-[2-methyl-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylic acid
CID 130455557
tert-butyl 4-[[2-(4-methoxypiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 159125056
1-[2-methyl-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]pyrrolidine-3-carboxylic acid
CID 130455532
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
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]morpholine-3-carboxylic acid
CID 122549421

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid (CID 162242868) is 2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid is Cc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N2CCC(NCC(=O)O)CC2)c1.
What is the InChIKey of 2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid?
The InChIKey is MULXLPDPJCFVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N4O4/c1-16-3-4-18(20(13-16)29-7-5-19(6-8-29)27-14-21(31)32)15-28-9-11-30(12-10-28)22(33)34-17(2)23(24,25)26/h3-4,13,17,19,27H,5-12,14-15H2,1-2H3,(H,31,32).
What are the key properties of 2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid?
2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid has a molecular weight of 486.54 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 162242868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).