2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide

C20H19ClFN3O2 — CID 172888663

IUPAC2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)CC1
InChIInChI=1S/C20H19ClFN3O2/c1-2-19(26)25-11-9-24(10-12-25)16-6-4-15(5-7-16)23-20(27)17-8-3-14(22)13-18(17)21/h2-8,13H,1,9-12H2,(H,23,27)
InChIKeyYPYGZFNMDUENDM-UHFFFAOYSA-N
MW387.84 g/mol
LogP3.57
Rot. Bonds4

About 2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide

2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide (PubChem CID 172888663) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide
PubChem CID172888663
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)CC1
InChIInChI=1S/C20H19ClFN3O2/c1-2-19(26)25-11-9-24(10-12-25)16-6-4-15(5-7-16)23-20(27)17-8-3-14(22)13-18(17)21/h2-8,13H,1,9-12H2,(H,23,27)
InChIKeyYPYGZFNMDUENDM-UHFFFAOYSA-N
XLogP3.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 172895118
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050371
2-chloro-4-methyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358170
2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide
CID 55873977
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide
CID 3383622
2-chloro-N-(4-ethylphenyl)-4-fluorobenzamide
CID 26697286
2,4-dichloro-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112502708
2-chloro-4-nitro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4500361
4-amino-2-chloro-N-(4-fluorophenyl)benzamide
CID 16787993
2-chloro-N-[4-(4,5-diformamidoimidazol-1-yl)phenyl]-4-fluorobenzamide
CID 175304291
4-[(2-chloro-4-fluorobenzoyl)amino]benzenesulfonyl chloride
CID 43096347

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide (CID 172888663) is 2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide is C=CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is YPYGZFNMDUENDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-2-19(26)25-11-9-24(10-12-25)16-6-4-15(5-7-16)23-20(27)17-8-3-14(22)13-18(17)21/h2-8,13H,1,9-12H2,(H,23,27).
What are the key properties of 2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide?
2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 387.84 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 172888663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).