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

C22H25F3N2O5S — CID 90930725

IUPAC1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESCOCCOc1ccccc1S(=O)(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N2O5S/c1-30-13-14-31-20-7-2-3-8-21(20)33(28,29)27-11-9-19(10-12-27)26-32-16-17-5-4-6-18(15-17)22(23,24)25/h2-9,15,26H,10-14,16H2,1H3
InChIKeyAOUYFDAVLLUSMY-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.73
Rot. Bonds10

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

1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 90930725) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
PubChem CID90930725
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESCOCCOc1ccccc1S(=O)(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N2O5S/c1-30-13-14-31-20-7-2-3-8-21(20)33(28,29)27-11-9-19(10-12-27)26-32-16-17-5-4-6-18(15-17)22(23,24)25/h2-9,15,26H,10-14,16H2,1H3
InChIKeyAOUYFDAVLLUSMY-UHFFFAOYSA-N
XLogP3.73
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (CID 90930725) is 1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is COCCOc1ccccc1S(=O)(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is AOUYFDAVLLUSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-30-13-14-31-20-7-2-3-8-21(20)33(28,29)27-11-9-19(10-12-27)26-32-16-17-5-4-6-18(15-17)22(23,24)25/h2-9,15,26H,10-14,16H2,1H3.
What are the key properties of 1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 486.51 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 90930725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).