(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one

C33H49ClN6O2 — CID 68528995

About (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one

(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one (PubChem CID 68528995) has the molecular formula C33H49ClN6O2 and a molecular weight of 597.25 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one.

Molecular Properties

• Compound Name: (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one
• PubChem CID: 68528995
• Molecular Formula: C33H49ClN6O2
• Molecular Weight: 597.25 g/mol
• Exact Mass: 596.36
• IUPAC Name: (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one
• SMILES: O=C([C@@H](Cc1ccc(Cl)cc1)NC1CCC(N2CCOCC2)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
• InChI: InChI=1S/C33H49ClN6O2/c34-28-8-6-26(7-9-28)22-31(37-29-10-12-30(13-11-29)38-18-20-42-21-19-38)32(41)39-16-14-33(15-17-39,23-40-25-35-24-36-40)27-4-2-1-3-5-27/h6-9,24-25,27,29-31,37H,1-5,10-23H2/t29?,30?,31-/m1/s1
• InChIKey: PKFLDKVDJIOBGD-QMJLEDSTSA-N
• XLogP: 4.96
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.25
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one?

The IUPAC name of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one (CID 68528995) is (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one.

What is the SMILES notation for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one?

The canonical SMILES for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one is O=C([C@@H](Cc1ccc(Cl)cc1)NC1CCC(N2CCOCC2)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.

What is the InChIKey of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one?

The InChIKey is PKFLDKVDJIOBGD-QMJLEDSTSA-N. The full InChI is InChI=1S/C33H49ClN6O2/c34-28-8-6-26(7-9-28)22-31(37-29-10-12-30(13-11-29)38-18-20-42-21-19-38)32(41)39-16-14-33(15-17-39,23-40-25-35-24-36-40)27-4-2-1-3-5-27/h6-9,24-25,27,29-31,37H,1-5,10-23H2/t29?,30?,31-/m1/s1.

What are the key properties of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one?

(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one has a molecular weight of 597.25 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-morpholin-4-ylcyclohexyl)amino]propan-1-one is sourced from PubChem (CID 68528995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).