ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate

C42H54F2N4O7 — CID 163851450

About ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate

ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate (PubChem CID 163851450) has the molecular formula C42H54F2N4O7 and a molecular weight of 764.91 g/mol. Its IUPAC name is ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate
• PubChem CID: 163851450
• Molecular Formula: C42H54F2N4O7
• Molecular Weight: 764.91 g/mol
• Exact Mass: 764.40
• IUPAC Name: ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(C(=O)C2(C3=CCCC=C3)CCN(CCC3(c4ccc(F)c(F)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)CC1
• InChI: InChI=1S/C42H54F2N4O7/c1-5-55-37(49)28-46-21-23-47(24-22-46)40(51)42(31-9-7-6-8-10-31)15-18-45(19-16-42)17-13-41(32-11-12-33(43)34(44)27-32)14-20-48(29-41)39(50)30-25-35(52-2)38(54-4)36(26-30)53-3/h7,9-12,25-27H,5-6,8,13-24,28-29H2,1-4H3
• InChIKey: OURLGLKHKWFBAU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 101.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.91
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate (CID 163851450) is ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)C2(C3=CCCC=C3)CCN(CCC3(c4ccc(F)c(F)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)CC1.

What is the InChIKey of ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate?

The InChIKey is OURLGLKHKWFBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F2N4O7/c1-5-55-37(49)28-46-21-23-47(24-22-46)40(51)42(31-9-7-6-8-10-31)15-18-45(19-16-42)17-13-41(32-11-12-33(43)34(44)27-32)14-20-48(29-41)39(50)30-25-35(52-2)38(54-4)36(26-30)53-3/h7,9-12,25-27H,5-6,8,13-24,28-29H2,1-4H3.

What are the key properties of ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate?

ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate has a molecular weight of 764.91 g/mol, XLogP of 5.23, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-cyclohexa-1,5-dien-1-yl-1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]piperazin-1-yl]acetate is sourced from PubChem (CID 163851450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).