N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine

C22H22F4N4 — CID 52937216

IUPACN-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(F)c4)c3c2)CC1
InChIInChI=1S/C22H22F4N4/c1-29-5-7-30(8-6-29)18-12-19-20(27-13-15-3-2-4-17(23)9-15)10-16(22(24,25)26)11-21(19)28-14-18/h2-4,9-12,14,27H,5-8,13H2,1H3
InChIKeySSYJBMNQKJRSKP-UHFFFAOYSA-N
MW418.44 g/mol
LogP4.76
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine

N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine (PubChem CID 52937216) has the molecular formula C22H22F4N4 and a molecular weight of 418.44 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine
PubChem CID52937216
Molecular FormulaC22H22F4N4
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC NameN-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(F)c4)c3c2)CC1
InChIInChI=1S/C22H22F4N4/c1-29-5-7-30(8-6-29)18-12-19-20(27-13-15-3-2-4-17(23)9-15)10-16(22(24,25)26)11-21(19)28-14-18/h2-4,9-12,14,27H,5-8,13H2,1H3
InChIKeySSYJBMNQKJRSKP-UHFFFAOYSA-N
XLogP4.76
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine (CID 52937216) is N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine is CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(F)c4)c3c2)CC1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine?
The InChIKey is SSYJBMNQKJRSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4/c1-29-5-7-30(8-6-29)18-12-19-20(27-13-15-3-2-4-17(23)9-15)10-16(22(24,25)26)11-21(19)28-14-18/h2-4,9-12,14,27H,5-8,13H2,1H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine?
N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine has a molecular weight of 418.44 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine is sourced from PubChem (CID 52937216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).