(2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen

C76H97Cl7N6O10 — CID 160667457

About (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen

(2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen (PubChem CID 160667457) has the molecular formula C76H97Cl7N6O10 and a molecular weight of 1502.81 g/mol. Its IUPAC name is (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen
• PubChem CID: 160667457
• Molecular Formula: C76H97Cl7N6O10
• Molecular Weight: 1502.81 g/mol
• Exact Mass: 1498.51
• IUPAC Name: (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen
• SMILES: O=C(O)COc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.O=C(O)[C@@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.O=C(O)[C@H](Cc1ccccc1Cl)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H31Cl3N2O3.C25H30Cl2N2O4.C25H30Cl2N2O3.3H2/c27-22-4-2-1-3-19(22)15-25(26(32)33)31-13-7-18(8-14-31)17-30-11-9-20(10-12-30)34-21-5-6-23(28)24(29)16-21;26-21-6-5-20(15-22(21)27)33-19-9-11-28(12-10-19)16-18-7-13-29(14-8-18)23-3-1-2-4-24(23)32-17-25(30)31;26-22-7-6-21(16-23(22)27)32-20-10-12-28(13-11-20)17-18-8-14-29(15-9-18)24(25(30)31)19-4-2-1-3-5-19;;;/h1-6,16,18,20,25H,7-15,17H2,(H,32,33);1-6,15,18-19H,7-14,16-17H2,(H,30,31);1-7,16,18,20,24H,8-15,17H2,(H,30,31);3*1H/t25-;;24-;;;/m0.1.../s1
• InChIKey: RMMLAWIMNLAAJS-PXJXBDIPSA-N
• XLogP: 17.23
• TPSA: 168.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1502.81
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen?

The IUPAC name of (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen (CID 160667457) is (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen.

What is the SMILES notation for (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen?

The canonical SMILES for (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen is O=C(O)COc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.O=C(O)[C@@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.O=C(O)[C@H](Cc1ccccc1Cl)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen?

The InChIKey is RMMLAWIMNLAAJS-PXJXBDIPSA-N. The full InChI is InChI=1S/C26H31Cl3N2O3.C25H30Cl2N2O4.C25H30Cl2N2O3.3H2/c27-22-4-2-1-3-19(22)15-25(26(32)33)31-13-7-18(8-14-31)17-30-11-9-20(10-12-30)34-21-5-6-23(28)24(29)16-21;26-21-6-5-20(15-22(21)27)33-19-9-11-28(12-10-19)16-18-7-13-29(14-8-18)23-3-1-2-4-24(23)32-17-25(30)31;26-22-7-6-21(16-23(22)27)32-20-10-12-28(13-11-20)17-18-8-14-29(15-9-18)24(25(30)31)19-4-2-1-3-5-19;;;/h1-6,16,18,20,25H,7-15,17H2,(H,32,33);1-6,15,18-19H,7-14,16-17H2,(H,30,31);1-7,16,18,20,24H,8-15,17H2,(H,30,31);3*1H/t25-;;24-;;;/m0.1.../s1.

What are the key properties of (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen?

(2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen has a molecular weight of 1502.81 g/mol, XLogP of 17.23, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(2-chlorophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid;2-[2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]acetic acid;(2R)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid;molecular hydrogen is sourced from PubChem (CID 160667457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).