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

C22H22ClFN4O2 — CID 21101780

IUPAC4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCOCc1cc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C22H22ClFN4O2/c1-30-14-18-13-21(19-7-2-15(23)12-20(19)25-18)27-8-10-28(11-9-27)22(29)26-17-5-3-16(24)4-6-17/h2-7,12-13H,8-11,14H2,1H3,(H,26,29)
InChIKeyPJOYESJANGPSKV-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.53
Rot. Bonds4

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

4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 21101780) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID21101780
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCOCc1cc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C22H22ClFN4O2/c1-30-14-18-13-21(19-7-2-15(23)12-20(19)25-18)27-8-10-28(11-9-27)22(29)26-17-5-3-16(24)4-6-17/h2-7,12-13H,8-11,14H2,1H3,(H,26,29)
InChIKeyPJOYESJANGPSKV-UHFFFAOYSA-N
XLogP4.53
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 21101780) is 4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide is COCc1cc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of 4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is PJOYESJANGPSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-30-14-18-13-21(19-7-2-15(23)12-20(19)25-18)27-8-10-28(11-9-27)22(29)26-17-5-3-16(24)4-6-17/h2-7,12-13H,8-11,14H2,1H3,(H,26,29).
What are the key properties of 4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-2-(methoxymethyl)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 21101780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).