2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C34H50FN5O8 — CID 170620890

IUPAC2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESN#C/C(=C/c1ccc(F)cc1)C(=O)N1CCC(C2CCN(CC(=O)NCCOCCOCCOCCOCCOCCNC=O)CC2)C1
InChIInChI=1S/C34H50FN5O8/c35-32-3-1-28(2-4-32)23-31(24-36)34(43)40-12-7-30(25-40)29-5-10-39(11-6-29)26-33(42)38-9-14-45-16-18-47-20-22-48-21-19-46-17-15-44-13-8-37-27-41/h1-4,23,27,29-30H,5-22,25-26H2,(H,37,41)(H,38,42)/b31-23-
InChIKeyOBOCGMJPWZJULZ-SXBRIOAWSA-N
MW675.80 g/mol
LogP1.24
Rot. Bonds24

About 2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 170620890) has the molecular formula C34H50FN5O8 and a molecular weight of 675.80 g/mol. Its IUPAC name is 2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
PubChem CID170620890
Molecular FormulaC34H50FN5O8
Molecular Weight675.80 g/mol
Exact Mass675.36
IUPAC Name2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESN#C/C(=C/c1ccc(F)cc1)C(=O)N1CCC(C2CCN(CC(=O)NCCOCCOCCOCCOCCOCCNC=O)CC2)C1
InChIInChI=1S/C34H50FN5O8/c35-32-3-1-28(2-4-32)23-31(24-36)34(43)40-12-7-30(25-40)29-5-10-39(11-6-29)26-33(42)38-9-14-45-16-18-47-20-22-48-21-19-46-17-15-44-13-8-37-27-41/h1-4,23,27,29-30H,5-22,25-26H2,(H,37,41)(H,38,42)/b31-23-
InChIKeyOBOCGMJPWZJULZ-SXBRIOAWSA-N
XLogP1.24
TPSA151.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.80
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of 2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 170620890) is 2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is N#C/C(=C/c1ccc(F)cc1)C(=O)N1CCC(C2CCN(CC(=O)NCCOCCOCCOCCOCCOCCNC=O)CC2)C1.
What is the InChIKey of 2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is OBOCGMJPWZJULZ-SXBRIOAWSA-N. The full InChI is InChI=1S/C34H50FN5O8/c35-32-3-1-28(2-4-32)23-31(24-36)34(43)40-12-7-30(25-40)29-5-10-39(11-6-29)26-33(42)38-9-14-45-16-18-47-20-22-48-21-19-46-17-15-44-13-8-37-27-41/h1-4,23,27,29-30H,5-22,25-26H2,(H,37,41)(H,38,42)/b31-23-.
What are the key properties of 2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 675.80 g/mol, XLogP of 1.24, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidin-3-yl]piperidin-1-yl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 170620890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).