N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide

C23H22Cl2F3N3O2 — CID 162429195

IUPACN-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)CN(C1=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C1)C2
InChIInChI=1S/C23H22Cl2F3N3O2/c1-2-3-6-29-21(32)14-4-5-15-12-31(13-16(15)7-14)20-11-22(33-30-20,23(26,27)28)17-8-18(24)10-19(25)9-17/h4-5,7-10H,2-3,6,11-13H2,1H3,(H,29,32)
InChIKeyPZMTVPQDJXJKNU-UHFFFAOYSA-N
MW500.35 g/mol
LogP6.03
Rot. Bonds5

About N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide

N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 162429195) has the molecular formula C23H22Cl2F3N3O2 and a molecular weight of 500.35 g/mol. Its IUPAC name is N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID162429195
Molecular FormulaC23H22Cl2F3N3O2
Molecular Weight500.35 g/mol
Exact Mass499.10
IUPAC NameN-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)CN(C1=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C1)C2
InChIInChI=1S/C23H22Cl2F3N3O2/c1-2-3-6-29-21(32)14-4-5-15-12-31(13-16(15)7-14)20-11-22(33-30-20,23(26,27)28)17-8-18(24)10-19(25)9-17/h4-5,7-10H,2-3,6,11-13H2,1H3,(H,29,32)
InChIKeyPZMTVPQDJXJKNU-UHFFFAOYSA-N
XLogP6.03
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.35
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dimethylpropyl)-1,3-dihydroisoindole-5-carboxamide
CID 162429215
2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1-methylcyclopropyl)-1,3-dihydroisoindole-5-carboxamide
CID 172766631
2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 175876194
2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-methylpropylamino)-2-oxoethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 175875999
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5-methylhexan-2-yl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 167507888
2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-enyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 175875935
methyl 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyrazole-4-carboxylate
CID 58497954
5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 167507860
N-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]butanamide
CID 67256933
N-(1-cyano-1-cyclopropylethyl)-2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-6-methyl-1,3-dihydroisoindole-5-carboxamide
CID 172754405
N-(cyclopentylmethyl)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 167507811
N-cyclobutyl-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 167507827

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide (CID 162429195) is N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide is CCCCNC(=O)c1ccc2c(c1)CN(C1=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C1)C2.
What is the InChIKey of N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is PZMTVPQDJXJKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N3O2/c1-2-3-6-29-21(32)14-4-5-15-12-31(13-16(15)7-14)20-11-22(33-30-20,23(26,27)28)17-8-18(24)10-19(25)9-17/h4-5,7-10H,2-3,6,11-13H2,1H3,(H,29,32).
What are the key properties of N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide?
N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 500.35 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 162429195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).