N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide

C21H18F4N4O4S — CID 90708917

IUPACN-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1cc(CONC2=CCN(S(=O)(=O)c3ccc(NC(=O)C(F)(F)F)cc3)CC2)ccc1F
InChIInChI=1S/C21H18F4N4O4S/c22-19-6-1-14(11-15(19)12-26)13-33-28-17-7-9-29(10-8-17)34(31,32)18-4-2-16(3-5-18)27-20(30)21(23,24)25/h1-7,11,28H,8-10,13H2,(H,27,30)
InChIKeyLWVYYROMVFLCDO-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.20
Rot. Bonds7

About N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide

N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 90708917) has the molecular formula C21H18F4N4O4S and a molecular weight of 498.46 g/mol. Its IUPAC name is N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID90708917
Molecular FormulaC21H18F4N4O4S
Molecular Weight498.46 g/mol
Exact Mass498.10
IUPAC NameN-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1cc(CONC2=CCN(S(=O)(=O)c3ccc(NC(=O)C(F)(F)F)cc3)CC2)ccc1F
InChIInChI=1S/C21H18F4N4O4S/c22-19-6-1-14(11-15(19)12-26)13-33-28-17-7-9-29(10-8-17)34(31,32)18-4-2-16(3-5-18)27-20(30)21(23,24)25/h1-7,11,28H,8-10,13H2,(H,27,30)
InChIKeyLWVYYROMVFLCDO-UHFFFAOYSA-N
XLogP3.20
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide (CID 90708917) is N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide is N#Cc1cc(CONC2=CCN(S(=O)(=O)c3ccc(NC(=O)C(F)(F)F)cc3)CC2)ccc1F.
What is the InChIKey of N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is LWVYYROMVFLCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O4S/c22-19-6-1-14(11-15(19)12-26)13-33-28-17-7-9-29(10-8-17)34(31,32)18-4-2-16(3-5-18)27-20(30)21(23,24)25/h1-7,11,28H,8-10,13H2,(H,27,30).
What are the key properties of N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide?
N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 498.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90708917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).