(2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

C25H21ClF6N2O2 — CID 154488420

IUPAC(2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C25H21ClF6N2O2/c26-18-10-8-17(9-11-18)22-14-33(13-16-4-3-5-19(12-16)36-25(30,31)32)20-6-1-2-7-21(20)34(22)15-23(35)24(27,28)29/h1-12,22-23,35H,13-15H2/t22?,23-/m1/s1
InChIKeyGZCQKPLUSLKUKV-OZAIVSQSSA-N
MW530.90 g/mol
LogP6.73
Rot. Bonds6

About (2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol

(2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 154488420) has the molecular formula C25H21ClF6N2O2 and a molecular weight of 530.90 g/mol. Its IUPAC name is (2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID154488420
Molecular FormulaC25H21ClF6N2O2
Molecular Weight530.90 g/mol
Exact Mass530.12
IUPAC Name(2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C25H21ClF6N2O2/c26-18-10-8-17(9-11-18)22-14-33(13-16-4-3-5-19(12-16)36-25(30,31)32)20-6-1-2-7-21(20)34(22)15-23(35)24(27,28)29/h1-12,22-23,35H,13-15H2/t22?,23-/m1/s1
InChIKeyGZCQKPLUSLKUKV-OZAIVSQSSA-N
XLogP6.73
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.90
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 154488420) is (2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is GZCQKPLUSLKUKV-OZAIVSQSSA-N. The full InChI is InChI=1S/C25H21ClF6N2O2/c26-18-10-8-17(9-11-18)22-14-33(13-16-4-3-5-19(12-16)36-25(30,31)32)20-6-1-2-7-21(20)34(22)15-23(35)24(27,28)29/h1-12,22-23,35H,13-15H2/t22?,23-/m1/s1.
What are the key properties of (2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 530.90 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-(4-chlorophenyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroquinoxalin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 154488420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).