4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide

C23H25ClFN5O2 — CID 21101777

IUPAC4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCOCCNc1cc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C23H25ClFN5O2/c1-32-13-8-26-22-15-21(19-7-2-16(24)14-20(19)28-22)29-9-11-30(12-10-29)23(31)27-18-5-3-17(25)4-6-18/h2-7,14-15H,8-13H2,1H3,(H,26,28)(H,27,31)
InChIKeyWZUKZWMZYLESTB-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.44
Rot. Bonds6

About 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide

4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 21101777) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID21101777
Molecular FormulaC23H25ClFN5O2
Molecular Weight457.94 g/mol
Exact Mass457.17
IUPAC Name4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCOCCNc1cc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C23H25ClFN5O2/c1-32-13-8-26-22-15-21(19-7-2-16(24)14-20(19)28-22)29-9-11-30(12-10-29)23(31)27-18-5-3-17(25)4-6-18/h2-7,14-15H,8-13H2,1H3,(H,26,28)(H,27,31)
InChIKeyWZUKZWMZYLESTB-UHFFFAOYSA-N
XLogP4.44
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate
CID 21101944
4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 21101709
4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide
CID 21101669
4-(5-chloro-2-methoxyphenyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 113112777
4-(3-amino-7-chloro-2-cyclopropylquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 174476195
tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate
CID 21101946
4-(4-fluorophenyl)-N-[4-(2-methoxyethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 56763318
4-(7-chloroquinolin-4-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 21101797
N-(2-methoxyethyl)-2-methyl-4-pyrrolidin-1-ylquinolin-7-amine
CID 23433978
N-(3-chloro-4-fluorophenyl)-4-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 113113341
N-(7-chloro-3-methoxyquinoxalin-2-yl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 66918089
4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 134142480

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 21101777) is 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide is COCCNc1cc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is WZUKZWMZYLESTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c1-32-13-8-26-22-15-21(19-7-2-16(24)14-20(19)28-22)29-9-11-30(12-10-29)23(31)27-18-5-3-17(25)4-6-18/h2-7,14-15H,8-13H2,1H3,(H,26,28)(H,27,31).
What are the key properties of 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 21101777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).