[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium

C23H27ClF3N2O+ — CID 2440711

IUPAC[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium
SMILESO=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H]([NH2+]C1CCCCCCC1)c1ccccc1
InChIInChI=1S/C23H26ClF3N2O/c24-17-13-14-20(19(15-17)23(25,26)27)29-22(30)21(16-9-5-4-6-10-16)28-18-11-7-2-1-3-8-12-18/h4-6,9-10,13-15,18,21,28H,1-3,7-8,11-12H2,(H,29,30)/p+1/t21-/m1/s1
InChIKeyGUCFCNIKKNULPZ-OAQYLSRUSA-O
MW439.93 g/mol
LogP5.71
Rot. Bonds5

About [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium

[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium (PubChem CID 2440711) has the molecular formula C23H27ClF3N2O+ and a molecular weight of 439.93 g/mol. Its IUPAC name is [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium.

Molecular Properties

Compound Name[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium
PubChem CID2440711
Molecular FormulaC23H27ClF3N2O+
Molecular Weight439.93 g/mol
Exact Mass439.18
IUPAC Name[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium
SMILESO=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H]([NH2+]C1CCCCCCC1)c1ccccc1
InChIInChI=1S/C23H26ClF3N2O/c24-17-13-14-20(19(15-17)23(25,26)27)29-22(30)21(16-9-5-4-6-10-16)28-18-11-7-2-1-3-8-12-18/h4-6,9-10,13-15,18,21,28H,1-3,7-8,11-12H2,(H,29,30)/p+1/t21-/m1/s1
InChIKeyGUCFCNIKKNULPZ-OAQYLSRUSA-O
XLogP5.71
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.93
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(cyclooctylamino)-2-phenylacetamide
CID 2440712
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3625259
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 9357576
[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 2358089
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-(furan-2-ylmethyl)azanium
CID 7874399
(2S)-2-anilino-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 2464532
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473
[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(1H-indol-3-yl)ethyl]azanium
CID 2534806
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium
CID 9444244
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea
CID 108886509
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-phenylcyclopentane-1-carboxamide
CID 4135962

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium?
The IUPAC name of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium (CID 2440711) is [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium.
What is the SMILES notation for [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium?
The canonical SMILES for [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium is O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H]([NH2+]C1CCCCCCC1)c1ccccc1.
What is the InChIKey of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium?
The InChIKey is GUCFCNIKKNULPZ-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H26ClF3N2O/c24-17-13-14-20(19(15-17)23(25,26)27)29-22(30)21(16-9-5-4-6-10-16)28-18-11-7-2-1-3-8-12-18/h4-6,9-10,13-15,18,21,28H,1-3,7-8,11-12H2,(H,29,30)/p+1/t21-/m1/s1.
What are the key properties of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium?
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium has a molecular weight of 439.93 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium is sourced from PubChem (CID 2440711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).