(2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol

C28H28F6N2O — CID 122627048

IUPAC(2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol
SMILESO[C@H](CN1C2=CCCC=C2N(C2CCCc3ccccc32)CC1c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C28H28F6N2O/c29-27(30,31)20-10-5-9-19(15-20)25-16-35(22-14-6-8-18-7-1-2-11-21(18)22)23-12-3-4-13-24(23)36(25)17-26(37)28(32,33)34/h1-2,5,7,9-13,15,22,25-26,37H,3-4,6,8,14,16-17H2/t22?,25?,26-/m1/s1
InChIKeyUKGRVBXBIXQDAV-TXDAUAKNSA-N
MW522.53 g/mol
LogP6.93
Rot. Bonds4

About (2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol

(2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol (PubChem CID 122627048) has the molecular formula C28H28F6N2O and a molecular weight of 522.53 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol
PubChem CID122627048
Molecular FormulaC28H28F6N2O
Molecular Weight522.53 g/mol
Exact Mass522.21
IUPAC Name(2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol
SMILESO[C@H](CN1C2=CCCC=C2N(C2CCCc3ccccc32)CC1c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C28H28F6N2O/c29-27(30,31)20-10-5-9-19(15-20)25-16-35(22-14-6-8-18-7-1-2-11-21(18)22)23-12-3-4-13-24(23)36(25)17-26(37)28(32,33)34/h1-2,5,7,9-13,15,22,25-26,37H,3-4,6,8,14,16-17H2/t22?,25?,26-/m1/s1
InChIKeyUKGRVBXBIXQDAV-TXDAUAKNSA-N
XLogP6.93
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol (CID 122627048) is (2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol is O[C@H](CN1C2=CCCC=C2N(C2CCCc3ccccc32)CC1c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol?
The InChIKey is UKGRVBXBIXQDAV-TXDAUAKNSA-N. The full InChI is InChI=1S/C28H28F6N2O/c29-27(30,31)20-10-5-9-19(15-20)25-16-35(22-14-6-8-18-7-1-2-11-21(18)22)23-12-3-4-13-24(23)36(25)17-26(37)28(32,33)34/h1-2,5,7,9-13,15,22,25-26,37H,3-4,6,8,14,16-17H2/t22?,25?,26-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol has a molecular weight of 522.53 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydroquinoxalin-1-yl]propan-2-ol is sourced from PubChem (CID 122627048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).