(2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide

C31H47FN6O3 — CID 10188169

About (2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide

(2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide (PubChem CID 10188169) has the molecular formula C31H47FN6O3 and a molecular weight of 570.75 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide
• PubChem CID: 10188169
• Molecular Formula: C31H47FN6O3
• Molecular Weight: 570.75 g/mol
• Exact Mass: 570.37
• IUPAC Name: (2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide
• SMILES: CN1CCN(C(=O)C2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(F)cc3)NC(=O)[C@@H]3CNCCN3)CC2)CC1
• InChI: InChI=1S/C31H47FN6O3/c1-36-17-19-38(20-18-36)30(41)31(24-5-3-2-4-6-24)11-15-37(16-12-31)29(40)26(21-23-7-9-25(32)10-8-23)35-28(39)27-22-33-13-14-34-27/h7-10,24,26-27,33-34H,2-6,11-22H2,1H3,(H,35,39)/t26-,27+/m1/s1
• InChIKey: VOWGAEFCGCBBGH-SXOMAYOGSA-N
• XLogP: 1.38
• TPSA: 97.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.75
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide (CID 10188169) is (2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide is CN1CCN(C(=O)C2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(F)cc3)NC(=O)[C@@H]3CNCCN3)CC2)CC1.

What is the InChIKey of (2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide?

The InChIKey is VOWGAEFCGCBBGH-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H47FN6O3/c1-36-17-19-38(20-18-36)30(41)31(24-5-3-2-4-6-24)11-15-37(16-12-31)29(40)26(21-23-7-9-25(32)10-8-23)35-28(39)27-22-33-13-14-34-27/h7-10,24,26-27,33-34H,2-6,11-22H2,1H3,(H,35,39)/t26-,27+/m1/s1.

What are the key properties of (2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide?

(2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide has a molecular weight of 570.75 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide is sourced from PubChem (CID 10188169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).