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

C20H18F6N2O4S — CID 90942387

IUPAC1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F6N2O4S/c21-19(22,23)15-3-1-2-14(12-15)13-31-27-16-8-10-28(11-9-16)33(29,30)18-6-4-17(5-7-18)32-20(24,25)26/h1-8,12,27H,9-11,13H2
InChIKeyMOUMTJCPVCDUCN-UHFFFAOYSA-N
MW496.43 g/mol
LogP4.60
Rot. Bonds7

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

1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 90942387) has the molecular formula C20H18F6N2O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
PubChem CID90942387
Molecular FormulaC20H18F6N2O4S
Molecular Weight496.43 g/mol
Exact Mass496.09
IUPAC Name1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F6N2O4S/c21-19(22,23)15-3-1-2-14(12-15)13-31-27-16-8-10-28(11-9-16)33(29,30)18-6-4-17(5-7-18)32-20(24,25)26/h1-8,12,27H,9-11,13H2
InChIKeyMOUMTJCPVCDUCN-UHFFFAOYSA-N
XLogP4.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (CID 90942387) is 1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is MOUMTJCPVCDUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O4S/c21-19(22,23)15-3-1-2-14(12-15)13-31-27-16-8-10-28(11-9-16)33(29,30)18-6-4-17(5-7-18)32-20(24,25)26/h1-8,12,27H,9-11,13H2.
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 496.43 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 90942387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).