5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide

C29H41ClN6O2 — CID 11996960

About 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide

5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide (PubChem CID 11996960) has the molecular formula C29H41ClN6O2 and a molecular weight of 541.14 g/mol. Its IUPAC name is 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
• PubChem CID: 11996960
• Molecular Formula: C29H41ClN6O2
• Molecular Weight: 541.14 g/mol
• Exact Mass: 540.30
• IUPAC Name: 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)[C@H](C)CN1C1CCN(C(CO)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C29H41ClN6O2/c1-4-24-17-35(28-20(3)32-26(15-31-28)29(38)33-23-9-10-23)19(2)16-36(24)25-11-13-34(14-12-25)27(18-37)21-5-7-22(30)8-6-21/h5-8,15,19,23-25,27,37H,4,9-14,16-18H2,1-3H3,(H,33,38)/t19-,24+,27?/m1/s1
• InChIKey: QLZHDMODPSHYCL-PQFMSSGFSA-N
• XLogP: 3.82
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.14
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?

The IUPAC name of 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide (CID 11996960) is 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide.

What is the SMILES notation for 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?

The canonical SMILES for 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)[C@H](C)CN1C1CCN(C(CO)c2ccc(Cl)cc2)CC1.

What is the InChIKey of 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?

The InChIKey is QLZHDMODPSHYCL-PQFMSSGFSA-N. The full InChI is InChI=1S/C29H41ClN6O2/c1-4-24-17-35(28-20(3)32-26(15-31-28)29(38)33-23-9-10-23)19(2)16-36(24)25-11-13-34(14-12-25)27(18-37)21-5-7-22(30)8-6-21/h5-8,15,19,23-25,27,37H,4,9-14,16-18H2,1-3H3,(H,33,38)/t19-,24+,27?/m1/s1.

What are the key properties of 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide?

5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide has a molecular weight of 541.14 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N-cyclopropyl-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 11996960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).