(2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide

C66H98Cl2N14O4 — CID 87485672

About (2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide

(2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide (PubChem CID 87485672) has the molecular formula C66H98Cl2N14O4 and a molecular weight of 1222.51 g/mol. Its IUPAC name is (2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide.

Molecular Properties

• Compound Name: (2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide
• PubChem CID: 87485672
• Molecular Formula: C66H98Cl2N14O4
• Molecular Weight: 1222.51 g/mol
• Exact Mass: 1220.73
• IUPAC Name: (2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide
• SMILES: C/N=C/C(=O)N(C)C1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1.CN(C)[C@H](C(N)=O)C1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1
• InChI: InChI=1S/C33H50ClN7O2.C33H48ClN7O2/c1-39(2)30(31(35)42)25-10-14-28(15-11-25)38-29(20-24-8-12-27(34)13-9-24)32(43)40-18-16-33(17-19-40,21-41-23-36-22-37-41)26-6-4-3-5-7-26;1-35-21-31(42)39(2)29-14-12-28(13-15-29)38-30(20-25-8-10-27(34)11-9-25)32(43)40-18-16-33(17-19-40,22-41-24-36-23-37-41)26-6-4-3-5-7-26/h8-9,12-13,22-23,25-26,28-30,38H,3-7,10-11,14-21H2,1-2H3,(H2,35,42);8-11,21,23-24,26,28-30,38H,3-7,12-20,22H2,1-2H3/b;35-21+/t25?,28?,29-,30+;28?,29?,30-/m11/s1
• InChIKey: QOOSQDUSSMWSIY-MFIXSGNRSA-N
• XLogP: 9.09
• TPSA: 205.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.51
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide?

The IUPAC name of (2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide (CID 87485672) is (2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide.

What is the SMILES notation for (2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide?

The canonical SMILES for (2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide is C/N=C/C(=O)N(C)C1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1.CN(C)[C@H](C(N)=O)C1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1.

What is the InChIKey of (2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide?

The InChIKey is QOOSQDUSSMWSIY-MFIXSGNRSA-N. The full InChI is InChI=1S/C33H50ClN7O2.C33H48ClN7O2/c1-39(2)30(31(35)42)25-10-14-28(15-11-25)38-29(20-24-8-12-27(34)13-9-24)32(43)40-18-16-33(17-19-40,21-41-23-36-22-37-41)26-6-4-3-5-7-26;1-35-21-31(42)39(2)29-14-12-28(13-15-29)38-30(20-25-8-10-27(34)11-9-25)32(43)40-18-16-33(17-19-40,22-41-24-36-23-37-41)26-6-4-3-5-7-26/h8-9,12-13,22-23,25-26,28-30,38H,3-7,10-11,14-21H2,1-2H3,(H2,35,42);8-11,21,23-24,26,28-30,38H,3-7,12-20,22H2,1-2H3/b;35-21+/t25?,28?,29-,30+;28?,29?,30-/m11/s1.

What are the key properties of (2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide?

(2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide has a molecular weight of 1222.51 g/mol, XLogP of 9.09, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide;N-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-N-methyl-2-methyliminoacetamide is sourced from PubChem (CID 87485672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).