1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol

C28H28F6N4O2 — CID 78101296

IUPAC1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
SMILESOC(CN1c2ccccc2N(Cc2ccnc(N3CCOCC3)c2)CC1c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C28H28F6N4O2/c29-27(30,31)21-5-3-4-20(15-21)24-17-37(16-19-8-9-35-26(14-19)36-10-12-40-13-11-36)22-6-1-2-7-23(22)38(24)18-25(39)28(32,33)34/h1-9,14-15,24-25,39H,10-13,16-18H2
InChIKeyIGGABLQSBNFDRO-UHFFFAOYSA-N
MW566.55 g/mol
LogP5.43
Rot. Bonds6

About 1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol

1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (PubChem CID 78101296) has the molecular formula C28H28F6N4O2 and a molecular weight of 566.55 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
PubChem CID78101296
Molecular FormulaC28H28F6N4O2
Molecular Weight566.55 g/mol
Exact Mass566.21
IUPAC Name1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol
SMILESOC(CN1c2ccccc2N(Cc2ccnc(N3CCOCC3)c2)CC1c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C28H28F6N4O2/c29-27(30,31)21-5-3-4-20(15-21)24-17-37(16-19-8-9-35-26(14-19)36-10-12-40-13-11-36)22-6-1-2-7-23(22)38(24)18-25(39)28(32,33)34/h1-9,14-15,24-25,39H,10-13,16-18H2
InChIKeyIGGABLQSBNFDRO-UHFFFAOYSA-N
XLogP5.43
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol (CID 78101296) is 1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is OC(CN1c2ccccc2N(Cc2ccnc(N3CCOCC3)c2)CC1c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
The InChIKey is IGGABLQSBNFDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N4O2/c29-27(30,31)21-5-3-4-20(15-21)24-17-37(16-19-8-9-35-26(14-19)36-10-12-40-13-11-36)22-6-1-2-7-23(22)38(24)18-25(39)28(32,33)34/h1-9,14-15,24-25,39H,10-13,16-18H2.
What are the key properties of 1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol has a molecular weight of 566.55 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-1-yl]propan-2-ol is sourced from PubChem (CID 78101296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).