N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline

C18H17ClF2N3O2P — CID 162734404

IUPACN-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline
SMILESCc1cccc(NP(C)(=O)Cc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c1
InChIInChI=1S/C18H17ClF2N3O2P/c1-12-4-3-5-15(10-12)24-27(2,25)11-13-6-8-14(9-7-13)16-22-17(26-23-16)18(19,20)21/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyUTPCMFUSQSOGAB-UHFFFAOYSA-N
MW411.78 g/mol
LogP5.85
Rot. Bonds6

About N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline

N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline (PubChem CID 162734404) has the molecular formula C18H17ClF2N3O2P and a molecular weight of 411.78 g/mol. Its IUPAC name is N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline.

Molecular Properties

Compound NameN-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline
PubChem CID162734404
Molecular FormulaC18H17ClF2N3O2P
Molecular Weight411.78 g/mol
Exact Mass411.07
IUPAC NameN-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline
SMILESCc1cccc(NP(C)(=O)Cc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c1
InChIInChI=1S/C18H17ClF2N3O2P/c1-12-4-3-5-15(10-12)24-27(2,25)11-13-6-8-14(9-7-13)16-22-17(26-23-16)18(19,20)21/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyUTPCMFUSQSOGAB-UHFFFAOYSA-N
XLogP5.85
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.78
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline 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-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3,4-difluoroaniline
CID 162734183
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-methylphosphoryl]aniline
CID 162734185
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]methanamine
CID 162734350
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline
CID 162734209
N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline
CID 162734135
4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline
CID 162734182
3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 155191837
2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline
CID 162734168
N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine
CID 162734277
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155192123
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline
CID 162734424
N-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71550949

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline?
The IUPAC name of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline (CID 162734404) is N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline.
What is the SMILES notation for N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline?
The canonical SMILES for N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline is Cc1cccc(NP(C)(=O)Cc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c1.
What is the InChIKey of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline?
The InChIKey is UTPCMFUSQSOGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N3O2P/c1-12-4-3-5-15(10-12)24-27(2,25)11-13-6-8-14(9-7-13)16-22-17(26-23-16)18(19,20)21/h3-10H,11H2,1-2H3,(H,24,25).
What are the key properties of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline?
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline has a molecular weight of 411.78 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline is sourced from PubChem (CID 162734404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).