N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine

C20H18F6N2O3S — CID 91105919

IUPACN-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F6N2O3S/c21-19(22,23)15-4-6-18(7-5-15)32(29,30)28-10-8-17(9-11-28)27-31-13-14-2-1-3-16(12-14)20(24,25)26/h1-8,12,27H,9-11,13H2
InChIKeyPUQXMMKJWIJJJZ-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.72
Rot. Bonds6

About N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine

N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 91105919) has the molecular formula C20H18F6N2O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine
PubChem CID91105919
Molecular FormulaC20H18F6N2O3S
Molecular Weight480.43 g/mol
Exact Mass480.09
IUPAC NameN-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F6N2O3S/c21-19(22,23)15-4-6-18(7-5-15)32(29,30)28-10-8-17(9-11-28)27-31-13-14-2-1-3-16(12-14)20(24,25)26/h1-8,12,27H,9-11,13H2
InChIKeyPUQXMMKJWIJJJZ-UHFFFAOYSA-N
XLogP4.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-imine
CID 57992741
3-[[[1-(3,4-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90693451
1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
CID 90722374
3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90735741
1-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90792190
1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90820274
1-(4-butylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90885859
3-[[[1-(2,4-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90909655
N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine
CID 90912126
3-[[[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90926255
3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile
CID 90971798
1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91011260

Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine (CID 91105919) is N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is PUQXMMKJWIJJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O3S/c21-19(22,23)15-4-6-18(7-5-15)32(29,30)28-10-8-17(9-11-28)27-31-13-14-2-1-3-16(12-14)20(24,25)26/h1-8,12,27H,9-11,13H2.
What are the key properties of N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine?
N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 480.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 91105919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).