ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate

C23H22ClFN4O3 — CID 21101815

IUPACethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C23H22ClFN4O3/c1-2-32-22(30)20-14-21(18-8-3-15(24)13-19(18)27-20)28-9-11-29(12-10-28)23(31)26-17-6-4-16(25)5-7-17/h3-8,13-14H,2,9-12H2,1H3,(H,26,31)
InChIKeyVFGCPFULPBTXAF-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.56
Rot. Bonds4

About ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate

ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate (PubChem CID 21101815) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate
PubChem CID21101815
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Nameethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C23H22ClFN4O3/c1-2-32-22(30)20-14-21(18-8-3-15(24)13-19(18)27-20)28-9-11-29(12-10-28)23(31)26-17-6-4-16(25)5-7-17/h3-8,13-14H,2,9-12H2,1H3,(H,26,31)
InChIKeyVFGCPFULPBTXAF-UHFFFAOYSA-N
XLogP4.56
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate?
The IUPAC name of ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate (CID 21101815) is ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate is CCOC(=O)c1cc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate?
The InChIKey is VFGCPFULPBTXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-2-32-22(30)20-14-21(18-8-3-15(24)13-19(18)27-20)28-9-11-29(12-10-28)23(31)26-17-6-4-16(25)5-7-17/h3-8,13-14H,2,9-12H2,1H3,(H,26,31).
What are the key properties of ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate?
ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate has a molecular weight of 456.91 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate is sourced from PubChem (CID 21101815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).