1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone

C28H33FN4O2 — CID 68982345

IUPAC1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone
SMILESCOC(C(=O)N1CCC(c2ccc(F)cc2)(N2CCN(C)CC2)CC1)c1ccc2ccccc2n1
InChIInChI=1S/C28H33FN4O2/c1-31-17-19-33(20-18-31)28(22-8-10-23(29)11-9-22)13-15-32(16-14-28)27(34)26(35-2)25-12-7-21-5-3-4-6-24(21)30-25/h3-12,26H,13-20H2,1-2H3
InChIKeyQMMHQIIJAWHMRL-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.83
Rot. Bonds5

About 1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone

1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone (PubChem CID 68982345) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone
PubChem CID68982345
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone
SMILESCOC(C(=O)N1CCC(c2ccc(F)cc2)(N2CCN(C)CC2)CC1)c1ccc2ccccc2n1
InChIInChI=1S/C28H33FN4O2/c1-31-17-19-33(20-18-31)28(22-8-10-23(29)11-9-22)13-15-32(16-14-28)27(34)26(35-2)25-12-7-21-5-3-4-6-24(21)30-25/h3-12,26H,13-20H2,1-2H3
InChIKeyQMMHQIIJAWHMRL-UHFFFAOYSA-N
XLogP3.83
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone (CID 68982345) is 1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone is COC(C(=O)N1CCC(c2ccc(F)cc2)(N2CCN(C)CC2)CC1)c1ccc2ccccc2n1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone?
The InChIKey is QMMHQIIJAWHMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-31-17-19-33(20-18-31)28(22-8-10-23(29)11-9-22)13-15-32(16-14-28)27(34)26(35-2)25-12-7-21-5-3-4-6-24(21)30-25/h3-12,26H,13-20H2,1-2H3.
What are the key properties of 1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone?
1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone has a molecular weight of 476.60 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-2-quinolin-2-ylethanone is sourced from PubChem (CID 68982345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).