acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

C30H38ClFN4O — CID 142887228

IUPACacetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESC#C.CC(C)N1CCN(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C28H36ClFN4O.C2H2/c1-22(2)33-15-11-32(12-16-33)21-25-19-26(29)7-5-24(25)6-10-28(35)34-17-13-31(14-18-34)20-23-3-8-27(30)9-4-23;1-2/h3-10,19,22H,11-18,20-21H2,1-2H3;1-2H/b10-6+;
InChIKeyYTGCCQPYFFSBHR-AAGWESIMSA-N
MW525.11 g/mol
LogP4.61
Rot. Bonds7

About acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 142887228) has the molecular formula C30H38ClFN4O and a molecular weight of 525.11 g/mol. Its IUPAC name is acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Nameacetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID142887228
Molecular FormulaC30H38ClFN4O
Molecular Weight525.11 g/mol
Exact Mass524.27
IUPAC Nameacetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESC#C.CC(C)N1CCN(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C28H36ClFN4O.C2H2/c1-22(2)33-15-11-32(12-16-33)21-25-19-26(29)7-5-24(25)6-10-28(35)34-17-13-31(14-18-34)20-23-3-8-27(30)9-4-23;1-2/h3-10,19,22H,11-18,20-21H2,1-2H3;1-2H/b10-6+;
InChIKeyYTGCCQPYFFSBHR-AAGWESIMSA-N
XLogP4.61
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.11
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 142887228) is acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is C#C.CC(C)N1CCN(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YTGCCQPYFFSBHR-AAGWESIMSA-N. The full InChI is InChI=1S/C28H36ClFN4O.C2H2/c1-22(2)33-15-11-32(12-16-33)21-25-19-26(29)7-5-24(25)6-10-28(35)34-17-13-31(14-18-34)20-23-3-8-27(30)9-4-23;1-2/h3-10,19,22H,11-18,20-21H2,1-2H3;1-2H/b10-6+;.
What are the key properties of acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 525.11 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142887228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).