N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide

C32H45F4N3O2 — CID 162121846

About N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide

N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide (PubChem CID 162121846) has the molecular formula C32H45F4N3O2 and a molecular weight of 579.72 g/mol. Its IUPAC name is N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide
• PubChem CID: 162121846
• Molecular Formula: C32H45F4N3O2
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.34
• IUPAC Name: N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide
• SMILES: CC(=O)NC1(CC(C2CCN(C(=O)C3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)C2CCC(F)(F)C2)CC1
• InChI: InChI=1S/C32H45F4N3O2/c1-20(40)37-31(11-12-31)17-25(22-7-10-32(35,36)16-22)21-8-13-38(14-9-21)29(41)27-19-39(30(2,3)4)18-26(27)24-6-5-23(33)15-28(24)34/h5-6,15,21-22,25-27H,7-14,16-19H2,1-4H3,(H,37,40)/t22?,25?,26-,27?/m0/s1
• InChIKey: ZHNABNHAKSANMW-RAZDXMRRSA-N
• XLogP: 6.13
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide?

The IUPAC name of N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide (CID 162121846) is N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide.

What is the SMILES notation for N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide?

The canonical SMILES for N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide is CC(=O)NC1(CC(C2CCN(C(=O)C3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)C2CCC(F)(F)C2)CC1.

What is the InChIKey of N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide?

The InChIKey is ZHNABNHAKSANMW-RAZDXMRRSA-N. The full InChI is InChI=1S/C32H45F4N3O2/c1-20(40)37-31(11-12-31)17-25(22-7-10-32(35,36)16-22)21-8-13-38(14-9-21)29(41)27-19-39(30(2,3)4)18-26(27)24-6-5-23(33)15-28(24)34/h5-6,15,21-22,25-27H,7-14,16-19H2,1-4H3,(H,37,40)/t22?,25?,26-,27?/m0/s1.

What are the key properties of N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide?

N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide has a molecular weight of 579.72 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)ethyl]cyclopropyl]acetamide is sourced from PubChem (CID 162121846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).