5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate

C30H38ClFN4O4 — CID 174484321

IUPAC5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1C(=O)NC1CCNCC1.CCOC=O
InChIInChI=1S/C27H32ClFN4O2.C3H6O2/c1-19-17-32(18-20-2-7-23(29)8-3-20)14-15-33(19)26(34)9-5-21-4-6-22(28)16-25(21)27(35)31-24-10-12-30-13-11-24;1-2-5-3-4/h2-9,16,19,24,30H,10-15,17-18H2,1H3,(H,31,35);3H,2H2,1H3/b9-5+;
InChIKeyNHWWYADRZVRTTD-SZKNIZGXSA-N
MW573.11 g/mol
LogP3.89
Rot. Bonds8

About 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate

5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate (PubChem CID 174484321) has the molecular formula C30H38ClFN4O4 and a molecular weight of 573.11 g/mol. Its IUPAC name is 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate.

Molecular Properties

Compound Name5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate
PubChem CID174484321
Molecular FormulaC30H38ClFN4O4
Molecular Weight573.11 g/mol
Exact Mass572.26
IUPAC Name5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1C(=O)NC1CCNCC1.CCOC=O
InChIInChI=1S/C27H32ClFN4O2.C3H6O2/c1-19-17-32(18-20-2-7-23(29)8-3-20)14-15-33(19)26(34)9-5-21-4-6-22(28)16-25(21)27(35)31-24-10-12-30-13-11-24;1-2-5-3-4/h2-9,16,19,24,30H,10-15,17-18H2,1H3,(H,31,35);3H,2H2,1H3/b9-5+;
InChIKeyNHWWYADRZVRTTD-SZKNIZGXSA-N
XLogP3.89
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.11
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate?
The IUPAC name of 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate (CID 174484321) is 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate.
What is the SMILES notation for 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate?
The canonical SMILES for 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate is CC1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1C(=O)NC1CCNCC1.CCOC=O.
What is the InChIKey of 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate?
The InChIKey is NHWWYADRZVRTTD-SZKNIZGXSA-N. The full InChI is InChI=1S/C27H32ClFN4O2.C3H6O2/c1-19-17-32(18-20-2-7-23(29)8-3-20)14-15-33(19)26(34)9-5-21-4-6-22(28)16-25(21)27(35)31-24-10-12-30-13-11-24;1-2-5-3-4/h2-9,16,19,24,30H,10-15,17-18H2,1H3,(H,31,35);3H,2H2,1H3/b9-5+;.
What are the key properties of 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate?
5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate has a molecular weight of 573.11 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-N-piperidin-4-ylbenzamide;ethyl formate is sourced from PubChem (CID 174484321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).