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

C23H26F4N2O3S — CID 91011260

IUPAC1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESCCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3ccc(F)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H26F4N2O3S/c1-2-3-4-17-5-8-20(9-6-17)33(30,31)29-13-11-19(12-14-29)28-32-16-18-7-10-22(24)21(15-18)23(25,26)27/h5-11,15,28H,2-4,12-14,16H2,1H3
InChIKeyQFXBDVQWFMVSDB-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.19
Rot. Bonds9

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

1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 91011260) has the molecular formula C23H26F4N2O3S and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
PubChem CID91011260
Molecular FormulaC23H26F4N2O3S
Molecular Weight486.53 g/mol
Exact Mass486.16
IUPAC Name1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESCCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3ccc(F)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H26F4N2O3S/c1-2-3-4-17-5-8-20(9-6-17)33(30,31)29-13-11-19(12-14-29)28-32-16-18-7-10-22(24)21(15-18)23(25,26)27/h5-11,15,28H,2-4,12-14,16H2,1H3
InChIKeyQFXBDVQWFMVSDB-UHFFFAOYSA-N
XLogP5.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.19
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

1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-4-imine
CID 57992811
3-[[[1-(3,4-Difluorophenyl)sulfonyl-4-methylpiperidin-4-yl]amino]oxymethyl]benzonitrile
CID 88266429
3-[[[1-(3,4-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90693451
4-[bis(4-fluorophenyl)methoxyamino]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 90709418
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
3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile
CID 90879984
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (CID 91011260) is 1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is CCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3ccc(F)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is QFXBDVQWFMVSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O3S/c1-2-3-4-17-5-8-20(9-6-17)33(30,31)29-13-11-19(12-14-29)28-32-16-18-7-10-22(24)21(15-18)23(25,26)27/h5-11,15,28H,2-4,12-14,16H2,1H3.
What are the key properties of 1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 486.53 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 91011260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).