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

C20H22F3N3O3S — CID 90848075

IUPAC1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESNc1ccc(CS(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H22F3N3O3S/c21-20(22,23)17-3-1-2-16(12-17)13-29-25-19-8-10-26(11-9-19)30(27,28)14-15-4-6-18(24)7-5-15/h1-8,12,25H,9-11,13-14,24H2
InChIKeyXSCZGJROSXYKEU-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.43
Rot. Bonds7

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

1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 90848075) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
PubChem CID90848075
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESNc1ccc(CS(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H22F3N3O3S/c21-20(22,23)17-3-1-2-16(12-17)13-29-25-19-8-10-26(11-9-19)30(27,28)14-15-4-6-18(24)7-5-15/h1-8,12,25H,9-11,13-14,24H2
InChIKeyXSCZGJROSXYKEU-UHFFFAOYSA-N
XLogP3.43
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-ethylmorpholin-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 24815624
4-[[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylmethyl]aniline
CID 57992768
3-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline
CID 57992792
2-[4-[[3-(Trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylaniline
CID 57992954
1-(4-aminobenzenesulfonyl)piperidin-4-one O-(3-trifluoromethylbenzyl)oxime
CID 57993064
N-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]butane-1-sulfonamide
CID 70526145
1-(4-aminobenzenesulfonyl)piperidin-4-one O-(3-trifluoromethylbenzyl)oxime hydrochloride
CID 86636709
5-[[[1-(4-aminophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 90764218
N'-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethane-1,2-diamine
CID 90871458
1-(4-nitrophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90872318
1-(2-aminophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91059030
1-ethenylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91415203

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (CID 90848075) is 1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is Nc1ccc(CS(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is XSCZGJROSXYKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c21-20(22,23)17-3-1-2-16(12-17)13-29-25-19-8-10-26(11-9-19)30(27,28)14-15-4-6-18(24)7-5-15/h1-8,12,25H,9-11,13-14,24H2.
What are the key properties of 1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 441.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 90848075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).