(4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

C26H22F3N5O — CID 3055244

IUPAC(4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
SMILESO=C(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H22F3N5O/c27-26(28,29)19-6-9-21-22(10-12-30-23(21)17-19)32-20-7-4-18(5-8-20)25(35)34-15-13-33(14-16-34)24-3-1-2-11-31-24/h1-12,17H,13-16H2,(H,30,32)
InChIKeyYZNWCPNFYRJMEN-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.35
Rot. Bonds4

About (4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

(4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone (PubChem CID 3055244) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is (4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
PubChem CID3055244
Molecular FormulaC26H22F3N5O
Molecular Weight477.49 g/mol
Exact Mass477.18
IUPAC Name(4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
SMILESO=C(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H22F3N5O/c27-26(28,29)19-6-9-21-22(10-12-30-23(21)17-19)32-20-7-4-18(5-8-20)25(35)34-15-13-33(14-16-34)24-3-1-2-11-31-24/h1-12,17H,13-16H2,(H,30,32)
InChIKeyYZNWCPNFYRJMEN-UHFFFAOYSA-N
XLogP5.35
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
The IUPAC name of (4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone (CID 3055244) is (4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone.
What is the SMILES notation for (4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
The canonical SMILES for (4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone is O=C(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
The InChIKey is YZNWCPNFYRJMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O/c27-26(28,29)19-6-9-21-22(10-12-30-23(21)17-19)32-20-7-4-18(5-8-20)25(35)34-15-13-33(14-16-34)24-3-1-2-11-31-24/h1-12,17H,13-16H2,(H,30,32).
What are the key properties of (4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
(4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone has a molecular weight of 477.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-2-ylpiperazin-1-yl)-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone is sourced from PubChem (CID 3055244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).