5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide

C17H11Cl2F4N3O2S — CID 167507710

IUPAC5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
SMILESNC(=O)c1cc2c(s1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2
InChIInChI=1S/C17H11Cl2F4N3O2S/c18-9-2-8(3-10(19)14(9)20)16(17(21,22)23)4-13(25-28-16)26-5-7-1-11(15(24)27)29-12(7)6-26/h1-3H,4-6H2,(H2,24,27)
InChIKeyYCCXHPXBACPUNJ-UHFFFAOYSA-N
MW468.26 g/mol
LogP4.80
Rot. Bonds2

About 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide (PubChem CID 167507710) has the molecular formula C17H11Cl2F4N3O2S and a molecular weight of 468.26 g/mol. Its IUPAC name is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
PubChem CID167507710
Molecular FormulaC17H11Cl2F4N3O2S
Molecular Weight468.26 g/mol
Exact Mass466.99
IUPAC Name5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
SMILESNC(=O)c1cc2c(s1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2
InChIInChI=1S/C17H11Cl2F4N3O2S/c18-9-2-8(3-10(19)14(9)20)16(17(21,22)23)4-13(25-28-16)26-5-7-1-11(15(24)27)29-12(7)6-26/h1-3H,4-6H2,(H2,24,27)
InChIKeyYCCXHPXBACPUNJ-UHFFFAOYSA-N
XLogP4.80
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 167507781
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
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
5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carbothioamide
CID 167507885
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
5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-prop-2-ynyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 175875906
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-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 175875946
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(oxan-2-ylmethyl)-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 175875973
2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-difluoroethyl)-1,3-dihydroisoindole-5-carboxamide
CID 162429141
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of 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 167507710) is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide is NC(=O)c1cc2c(s1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2.
What is the InChIKey of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?
The InChIKey is YCCXHPXBACPUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F4N3O2S/c18-9-2-8(3-10(19)14(9)20)16(17(21,22)23)4-13(25-28-16)26-5-7-1-11(15(24)27)29-12(7)6-26/h1-3H,4-6H2,(H2,24,27).
What are the key properties of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?
5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide has a molecular weight of 468.26 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 167507710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).