[(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate

C24H26F4N4O3 — CID 87431457

IUPAC[(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate
SMILESCc1c(F)cccc1CN(C)[C@@H](CNCC(F)F)COC(=O)Nc1cc(-c2cccc(F)c2)no1
InChIInChI=1S/C24H26F4N4O3/c1-15-17(6-4-8-20(15)26)13-32(2)19(11-29-12-22(27)28)14-34-24(33)30-23-10-21(31-35-23)16-5-3-7-18(25)9-16/h3-10,19,22,29H,11-14H2,1-2H3,(H,30,33)/t19-/m0/s1
InChIKeyPIQSFIRZAIBQMA-IBGZPJMESA-N
MW494.49 g/mol
LogP4.83
Rot. Bonds11

About [(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate

[(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate (PubChem CID 87431457) has the molecular formula C24H26F4N4O3 and a molecular weight of 494.49 g/mol. Its IUPAC name is [(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate
PubChem CID87431457
Molecular FormulaC24H26F4N4O3
Molecular Weight494.49 g/mol
Exact Mass494.19
IUPAC Name[(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate
SMILESCc1c(F)cccc1CN(C)[C@@H](CNCC(F)F)COC(=O)Nc1cc(-c2cccc(F)c2)no1
InChIInChI=1S/C24H26F4N4O3/c1-15-17(6-4-8-20(15)26)13-32(2)19(11-29-12-22(27)28)14-34-24(33)30-23-10-21(31-35-23)16-5-3-7-18(25)9-16/h3-10,19,22,29H,11-14H2,1-2H3,(H,30,33)/t19-/m0/s1
InChIKeyPIQSFIRZAIBQMA-IBGZPJMESA-N
XLogP4.83
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate 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 [(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate?
The IUPAC name of [(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate (CID 87431457) is [(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate.
What is the SMILES notation for [(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate?
The canonical SMILES for [(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate is Cc1c(F)cccc1CN(C)[C@@H](CNCC(F)F)COC(=O)Nc1cc(-c2cccc(F)c2)no1.
What is the InChIKey of [(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate?
The InChIKey is PIQSFIRZAIBQMA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26F4N4O3/c1-15-17(6-4-8-20(15)26)13-32(2)19(11-29-12-22(27)28)14-34-24(33)30-23-10-21(31-35-23)16-5-3-7-18(25)9-16/h3-10,19,22,29H,11-14H2,1-2H3,(H,30,33)/t19-/m0/s1.
What are the key properties of [(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate?
[(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate has a molecular weight of 494.49 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2,2-difluoroethylamino)-2-[(3-fluoro-2-methylphenyl)methyl-methylamino]propyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate is sourced from PubChem (CID 87431457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).