N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide

C33H51F2N3O2 — CID 11628274

About N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide

N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide (PubChem CID 11628274) has the molecular formula C33H51F2N3O2 and a molecular weight of 559.79 g/mol. Its IUPAC name is N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide
• PubChem CID: 11628274
• Molecular Formula: C33H51F2N3O2
• Molecular Weight: 559.79 g/mol
• Exact Mass: 559.39
• IUPAC Name: N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide
• SMILES: CC(=O)NC(C)(C)CC(C1CCCC1)C1CCN(C(=O)[C@H]2CN(C(C)(C)C)CC[C@@H]2c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C33H51F2N3O2/c1-22(39)36-33(5,6)20-28(23-9-7-8-10-23)24-13-16-37(17-14-24)31(40)29-21-38(32(2,3)4)18-15-26(29)27-12-11-25(34)19-30(27)35/h11-12,19,23-24,26,28-29H,7-10,13-18,20-21H2,1-6H3,(H,36,39)/t26-,28?,29+/m1/s1
• InChIKey: MWSJKJANSWHQBC-CLYCCHKQSA-N
• XLogP: 6.52
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.79
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide?

The IUPAC name of N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide (CID 11628274) is N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide.

What is the SMILES notation for N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide?

The canonical SMILES for N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide is CC(=O)NC(C)(C)CC(C1CCCC1)C1CCN(C(=O)[C@H]2CN(C(C)(C)C)CC[C@@H]2c2ccc(F)cc2F)CC1.

What is the InChIKey of N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide?

The InChIKey is MWSJKJANSWHQBC-CLYCCHKQSA-N. The full InChI is InChI=1S/C33H51F2N3O2/c1-22(39)36-33(5,6)20-28(23-9-7-8-10-23)24-13-16-37(17-14-24)31(40)29-21-38(32(2,3)4)18-15-26(29)27-12-11-25(34)19-30(27)35/h11-12,19,23-24,26,28-29H,7-10,13-18,20-21H2,1-6H3,(H,36,39)/t26-,28?,29+/m1/s1.

What are the key properties of N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide?

N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide has a molecular weight of 559.79 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)piperidine-3-carbonyl]piperidin-4-yl]-4-cyclopentyl-2-methylbutan-2-yl]acetamide is sourced from PubChem (CID 11628274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).