N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide

C31H42F3N3O2 — CID 142165850

About N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide

N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide (PubChem CID 142165850) has the molecular formula C31H42F3N3O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide
• PubChem CID: 142165850
• Molecular Formula: C31H42F3N3O2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.32
• IUPAC Name: N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide
• SMILES: CC(=O)NC(C)C1C(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)=CC=C(F)C1C
• InChI: InChI=1S/C31H42F3N3O2/c1-18-27(33)10-9-23(29(18)19(2)35-20(3)38)21-11-13-36(14-12-21)30(39)26-17-37(31(4,5)6)16-25(26)24-8-7-22(32)15-28(24)34/h7-10,15,18-19,21,25-26,29H,11-14,16-17H2,1-6H3,(H,35,38)/t18?,19?,25?,26-,29?/m1/s1
• InChIKey: RUXWRHLXPSNUEB-XOCPGBSFSA-N
• XLogP: 5.59
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide?

The IUPAC name of N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide (CID 142165850) is N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide.

What is the SMILES notation for N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide?

The canonical SMILES for N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide is CC(=O)NC(C)C1C(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)=CC=C(F)C1C.

What is the InChIKey of N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide?

The InChIKey is RUXWRHLXPSNUEB-XOCPGBSFSA-N. The full InChI is InChI=1S/C31H42F3N3O2/c1-18-27(33)10-9-23(29(18)19(2)35-20(3)38)21-11-13-36(14-12-21)30(39)26-17-37(31(4,5)6)16-25(26)24-8-7-22(32)15-28(24)34/h7-10,15,18-19,21,25-26,29H,11-14,16-17H2,1-6H3,(H,35,38)/t18?,19?,25?,26-,29?/m1/s1.

What are the key properties of N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide?

N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide has a molecular weight of 545.69 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[1-[(3S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl]ethyl]acetamide is sourced from PubChem (CID 142165850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).