N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide

C32H42ClF2N3O2 — CID 59671864

About N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide

N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide (PubChem CID 59671864) has the molecular formula C32H42ClF2N3O2 and a molecular weight of 574.16 g/mol. Its IUPAC name is N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide
• PubChem CID: 59671864
• Molecular Formula: C32H42ClF2N3O2
• Molecular Weight: 574.16 g/mol
• Exact Mass: 573.29
• IUPAC Name: N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide
• SMILES: CC[C@@H](NC(C)=O)c1cc(C)c(F)cc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C32H42ClF2N3O2/c1-7-30(36-20(3)39)25-14-19(2)28(34)16-24(25)21-10-12-37(13-11-21)31(40)27-18-38(32(4,5)6)17-26(27)23-9-8-22(33)15-29(23)35/h8-9,14-16,21,26-27,30H,7,10-13,17-18H2,1-6H3,(H,36,39)/t26-,27?,30+/m0/s1
• InChIKey: JQWBSDAXGOBROI-ODZNMXLQSA-N
• XLogP: 6.73
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.16
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide?

The IUPAC name of N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide (CID 59671864) is N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide.

What is the SMILES notation for N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide?

The canonical SMILES for N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide is CC[C@@H](NC(C)=O)c1cc(C)c(F)cc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1.

What is the InChIKey of N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide?

The InChIKey is JQWBSDAXGOBROI-ODZNMXLQSA-N. The full InChI is InChI=1S/C32H42ClF2N3O2/c1-7-30(36-20(3)39)25-14-19(2)28(34)16-24(25)21-10-12-37(13-11-21)31(40)27-18-38(32(4,5)6)17-26(27)23-9-8-22(33)15-29(23)35/h8-9,14-16,21,26-27,30H,7,10-13,17-18H2,1-6H3,(H,36,39)/t26-,27?,30+/m0/s1.

What are the key properties of N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide?

N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide has a molecular weight of 574.16 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-fluoro-5-methylphenyl]propyl]acetamide is sourced from PubChem (CID 59671864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).