(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

C110H148Cl2F18N18O24 — CID 159408374

About (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

(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 (PubChem CID 159408374) has the molecular formula C110H148Cl2F18N18O24 and a molecular weight of 2519.37 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159408374
• Molecular Formula: C110H148Cl2F18N18O24
• Molecular Weight: 2519.37 g/mol
• Exact Mass: 2517.00
• IUPAC Name: (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
• SMILES: C.CC(OC(=O)N1CCN(Cc2ccc(Cl)cc2N[C@@H](C)C(=O)O)CC1)C(F)(F)F.CC(OC(=O)N1CCN(Cc2ccc(Cl)cc2N[C@H](C)C(=O)O)CC1)C(F)(F)F.CC(OC(=O)N1CCN(Cc2ccccc2NCC(=O)O)CC1)C(F)(F)F.CC(OC(=O)N1CCN(Cc2ccccc2NCCC(=O)O)CC1)C(F)(F)F.CC(OC(=O)N1CCN(Cc2ccccc2NCCCC(=O)O)CC1)C(F)(F)F.Cc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N[C@H](C)C(=O)O)c1
• InChI: InChI=1S/2C19H26F3N3O4.2C18H23ClF3N3O4.C18H24F3N3O4.C17H22F3N3O4.CH4/c1-12-4-5-15(16(10-12)23-13(2)17(26)27)11-24-6-8-25(9-7-24)18(28)29-14(3)19(20,21)22;1-14(19(20,21)22)29-18(28)25-11-9-24(10-12-25)13-15-5-2-3-6-16(15)23-8-4-7-17(26)27;2*1-11(16(26)27)23-15-9-14(19)4-3-13(15)10-24-5-7-25(8-6-24)17(28)29-12(2)18(20,21)22;1-13(18(19,20)21)28-17(27)24-10-8-23(9-11-24)12-14-4-2-3-5-15(14)22-7-6-16(25)26;1-12(17(18,19)20)27-16(26)23-8-6-22(7-9-23)11-13-4-2-3-5-14(13)21-10-15(24)25;/h4-5,10,13-14,23H,6-9,11H2,1-3H3,(H,26,27);2-3,5-6,14,23H,4,7-13H2,1H3,(H,26,27);2*3-4,9,11-12,23H,5-8,10H2,1-2H3,(H,26,27);2-5,13,22H,6-12H2,1H3,(H,25,26);2-5,12,21H,6-11H2,1H3,(H,24,25);1H4/t13-,14?;;2*11-,12?;;;/m1.10.../s1
• InChIKey: LOGIEPFXOZVFKH-LLIGFMJSSA-N
• XLogP: 18.92
• TPSA: 492.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 39
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2519.37
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.CC(OC(=O)N1CCN(Cc2ccc(Cl)cc2N[C@@H](C)C(=O)O)CC1)C(F)(F)F.CC(OC(=O)N1CCN(Cc2ccc(Cl)cc2N[C@H](C)C(=O)O)CC1)C(F)(F)F.CC(OC(=O)N1CCN(Cc2ccccc2NCC(=O)O)CC1)C(F)(F)F.CC(OC(=O)N1CCN(Cc2ccccc2NCCC(=O)O)CC1)C(F)(F)F.CC(OC(=O)N1CCN(Cc2ccccc2NCCCC(=O)O)CC1)C(F)(F)F.Cc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N[C@H](C)C(=O)O)c1.

What is the InChIKey of (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?

The InChIKey is LOGIEPFXOZVFKH-LLIGFMJSSA-N. The full InChI is InChI=1S/2C19H26F3N3O4.2C18H23ClF3N3O4.C18H24F3N3O4.C17H22F3N3O4.CH4/c1-12-4-5-15(16(10-12)23-13(2)17(26)27)11-24-6-8-25(9-7-24)18(28)29-14(3)19(20,21)22;1-14(19(20,21)22)29-18(28)25-11-9-24(10-12-25)13-15-5-2-3-6-16(15)23-8-4-7-17(26)27;2*1-11(16(26)27)23-15-9-14(19)4-3-13(15)10-24-5-7-25(8-6-24)17(28)29-12(2)18(20,21)22;1-13(18(19,20)21)28-17(27)24-10-8-23(9-11-24)12-14-4-2-3-5-15(14)22-7-6-16(25)26;1-12(17(18,19)20)27-16(26)23-8-6-22(7-9-23)11-13-4-2-3-5-14(13)21-10-15(24)25;/h4-5,10,13-14,23H,6-9,11H2,1-3H3,(H,26,27);2-3,5-6,14,23H,4,7-13H2,1H3,(H,26,27);2*3-4,9,11-12,23H,5-8,10H2,1-2H3,(H,26,27);2-5,13,22H,6-12H2,1H3,(H,25,26);2-5,12,21H,6-11H2,1H3,(H,24,25);1H4/t13-,14?;;2*11-,12?;;;/m1.10.../s1.

What are the key properties of (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?

(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 has a molecular weight of 2519.37 g/mol, XLogP of 18.92, 39 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159408374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).