N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide

C25H17Cl2F4N3O6 — CID 175972150

IUPACN-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide
SMILESCCn1occ(C(=O)NC(=O)c2ccc(C(=O)C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2C)c1=O
InChIInChI=1S/C25H17Cl2F4N3O6/c1-3-34-23(38)15(10-39-34)22(37)32-21(36)14-5-4-12(6-11(14)2)20(35)18-9-24(40-33-18,25(29,30)31)13-7-16(26)19(28)17(27)8-13/h4-8,10H,3,9H2,1-2H3,(H,32,36,37)/t24-/m0/s1
InChIKeyIHSWTMCMDPAJDK-DEOSSOPVSA-N
MW602.32 g/mol
LogP5.20
Rot. Bonds6

About N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide

N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide (PubChem CID 175972150) has the molecular formula C25H17Cl2F4N3O6 and a molecular weight of 602.32 g/mol. Its IUPAC name is N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide
PubChem CID175972150
Molecular FormulaC25H17Cl2F4N3O6
Molecular Weight602.32 g/mol
Exact Mass601.04
IUPAC NameN-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide
SMILESCCn1occ(C(=O)NC(=O)c2ccc(C(=O)C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2C)c1=O
InChIInChI=1S/C25H17Cl2F4N3O6/c1-3-34-23(38)15(10-39-34)22(37)32-21(36)14-5-4-12(6-11(14)2)20(35)18-9-24(40-33-18,25(29,30)31)13-7-16(26)19(28)17(27)8-13/h4-8,10H,3,9H2,1-2H3,(H,32,36,37)/t24-/m0/s1
InChIKeyIHSWTMCMDPAJDK-DEOSSOPVSA-N
XLogP5.20
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.32
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[[1-(trifluoromethyl)cyclopropyl]methylcarbamoyl]benzamide
CID 178068313
4-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzohydrazide
CID 142606843
(3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione
CID 159694778
methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate
CID 86654471
ethyl N-[4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]carbamate
CID 67165909
(4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid
CID 135321956
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide
CID 163397925
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzamide
CID 163397953
1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone
CID 160542732
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,2-oxazolidin-2-ium-4-yl)benzamide
CID 140907685
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide
CID 155268215
tert-butyl (4S)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylate
CID 140907689

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide (CID 175972150) is N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide is CCn1occ(C(=O)NC(=O)c2ccc(C(=O)C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2C)c1=O.
What is the InChIKey of N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide?
The InChIKey is IHSWTMCMDPAJDK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H17Cl2F4N3O6/c1-3-34-23(38)15(10-39-34)22(37)32-21(36)14-5-4-12(6-11(14)2)20(35)18-9-24(40-33-18,25(29,30)31)13-7-16(26)19(28)17(27)8-13/h4-8,10H,3,9H2,1-2H3,(H,32,36,37)/t24-/m0/s1.
What are the key properties of N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide?
N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide has a molecular weight of 602.32 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole-3-carbonyl]-2-methylbenzoyl]-2-ethyl-3-oxo-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 175972150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).