(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone

C36H49F3N4O4S — CID 138634821

About (4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone

(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone (PubChem CID 138634821) has the molecular formula C36H49F3N4O4S and a molecular weight of 690.87 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
• PubChem CID: 138634821
• Molecular Formula: C36H49F3N4O4S
• Molecular Weight: 690.87 g/mol
• Exact Mass: 690.34
• IUPAC Name: (4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
• SMILES: NC1CCN(C(=O)[C@H]2CN([C@@H](c3ccc(C(F)(F)F)cc3)C3CCCC3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)CC1
• InChI: InChI=1S/C36H49F3N4O4S/c37-36(38,39)29-12-10-28(11-13-29)34(27-8-4-5-9-27)42-22-23-43(33(24-42)35(44)41-20-18-30(40)19-21-41)48(45,46)32-16-14-31(15-17-32)47-25-26-6-2-1-3-7-26/h10-17,26-27,30,33-34H,1-9,18-25,40H2/t33-,34-/m1/s1
• InChIKey: NSXKPKKXYLGMIE-KKLWWLSJSA-N
• XLogP: 6.22
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.87
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone?

The IUPAC name of (4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone (CID 138634821) is (4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone.

What is the SMILES notation for (4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone?

The canonical SMILES for (4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone is NC1CCN(C(=O)[C@H]2CN([C@@H](c3ccc(C(F)(F)F)cc3)C3CCCC3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)CC1.

What is the InChIKey of (4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone?

The InChIKey is NSXKPKKXYLGMIE-KKLWWLSJSA-N. The full InChI is InChI=1S/C36H49F3N4O4S/c37-36(38,39)29-12-10-28(11-13-29)34(27-8-4-5-9-27)42-22-23-43(33(24-42)35(44)41-20-18-30(40)19-21-41)48(45,46)32-16-14-31(15-17-32)47-25-26-6-2-1-3-7-26/h10-17,26-27,30,33-34H,1-9,18-25,40H2/t33-,34-/m1/s1.

What are the key properties of (4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone?

(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone has a molecular weight of 690.87 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone is sourced from PubChem (CID 138634821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).