2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone

C33H28F3N5O — CID 149341446

IUPAC2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H28F3N5O/c34-33(35,36)28-10-7-26(8-11-28)31(42)18-23-3-5-25(6-4-23)27-9-12-29-30(19-27)39-32(21-38-29)41-16-14-40(15-17-41)22-24-2-1-13-37-20-24/h1-13,19-21H,14-18,22H2
InChIKeyYEGIIXWPDGDPDI-UHFFFAOYSA-N
MW567.62 g/mol
LogP6.46
Rot. Bonds7

About 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone

2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 149341446) has the molecular formula C33H28F3N5O and a molecular weight of 567.62 g/mol. Its IUPAC name is 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID149341446
Molecular FormulaC33H28F3N5O
Molecular Weight567.62 g/mol
Exact Mass567.22
IUPAC Name2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H28F3N5O/c34-33(35,36)28-10-7-26(8-11-28)31(42)18-23-3-5-25(6-4-23)27-9-12-29-30(19-27)39-32(21-38-29)41-16-14-40(15-17-41)22-24-2-1-13-37-20-24/h1-13,19-21H,14-18,22H2
InChIKeyYEGIIXWPDGDPDI-UHFFFAOYSA-N
XLogP6.46
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzamide
CID 11678175
TbPTR1 inhibitor 1
CID 164517153
Piperidin-1-yl-(3-pyrimidin-5-ylquinoxalin-6-yl)methanone
CID 135300356
[3-[6-(Dimethylamino)-3-pyridinyl]quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 135300407
[3-[6-(Methylamino)-3-pyridinyl]quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 135300439
[3-(6-Amino-3-pyridinyl)quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 146476165
2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830625
US8653087, III-297
CID 68036048
US8653087, III-298
CID 68036049
US8653087, III-339
CID 68036102
US8653087, III-417
CID 68036207
Piperazine, 1-(2-pyridinyl)-4-(4-((7-(trifluoromethyl)-4-quinolinyl)amino)benzoyl)-
CID 3055244

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone (CID 149341446) is 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is YEGIIXWPDGDPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O/c34-33(35,36)28-10-7-26(8-11-28)31(42)18-23-3-5-25(6-4-23)27-9-12-29-30(19-27)39-32(21-38-29)41-16-14-40(15-17-41)22-24-2-1-13-37-20-24/h1-13,19-21H,14-18,22H2.
What are the key properties of 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 567.62 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 149341446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).