4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide

C31H37FN4O3 — CID 145446652

IUPAC4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2C(c3cccc(F)c3)CCC2C(C)(C)C=C)cc1C)C(N)=O
InChIInChI=1S/C31H37FN4O3/c1-6-31(4,5)27-13-12-26(22-8-7-9-25(32)17-22)36(27)28(37)18-35-30(39)23-11-10-21(19(2)14-23)16-24(29(34)38)15-20(3)33/h6-11,14-15,17,26-27,33H,1,12-13,16,18H2,2-5H3,(H2,34,38)(H,35,39)/b24-15-,33-20+
InChIKeyOVKAMPPCZQEYGT-NHDPELRESA-N
MW532.66 g/mol
LogP4.80
Rot. Bonds10

About 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide

4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide (PubChem CID 145446652) has the molecular formula C31H37FN4O3 and a molecular weight of 532.66 g/mol. Its IUPAC name is 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
PubChem CID145446652
Molecular FormulaC31H37FN4O3
Molecular Weight532.66 g/mol
Exact Mass532.28
IUPAC Name4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2C(c3cccc(F)c3)CCC2C(C)(C)C=C)cc1C)C(N)=O
InChIInChI=1S/C31H37FN4O3/c1-6-31(4,5)27-13-12-26(22-8-7-9-25(32)17-22)36(27)28(37)18-35-30(39)23-11-10-21(19(2)14-23)16-24(29(34)38)15-20(3)33/h6-11,14-15,17,26-27,33H,1,12-13,16,18H2,2-5H3,(H2,34,38)(H,35,39)/b24-15-,33-20+
InChIKeyOVKAMPPCZQEYGT-NHDPELRESA-N
XLogP4.80
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide (CID 145446652) is 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide is [H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2C(c3cccc(F)c3)CCC2C(C)(C)C=C)cc1C)C(N)=O.
What is the InChIKey of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is OVKAMPPCZQEYGT-NHDPELRESA-N. The full InChI is InChI=1S/C31H37FN4O3/c1-6-31(4,5)27-13-12-26(22-8-7-9-25(32)17-22)36(27)28(37)18-35-30(39)23-11-10-21(19(2)14-23)16-24(29(34)38)15-20(3)33/h6-11,14-15,17,26-27,33H,1,12-13,16,18H2,2-5H3,(H2,34,38)(H,35,39)/b24-15-,33-20+.
What are the key properties of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 532.66 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 145446652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).