N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C23H19Cl3F3N3O3S — CID 71467766

IUPACN-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C(N[C@@H]1CCNC1=O)c1sc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C23H19Cl3F3N3O3S/c24-13-7-10(8-14(25)17(13)26)22(23(27,28)29)9-16(32-35-22)18-11-3-1-2-4-12(11)19(36-18)21(34)31-15-5-6-30-20(15)33/h7-8,15H,1-6,9H2,(H,30,33)(H,31,34)/t15-,22?/m1/s1
InChIKeyLJDOEOMGYYTKNO-JGHKVMFLSA-N
MW580.84 g/mol
LogP5.79
Rot. Bonds4

About N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 71467766) has the molecular formula C23H19Cl3F3N3O3S and a molecular weight of 580.84 g/mol. Its IUPAC name is N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID71467766
Molecular FormulaC23H19Cl3F3N3O3S
Molecular Weight580.84 g/mol
Exact Mass579.02
IUPAC NameN-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESO=C(N[C@@H]1CCNC1=O)c1sc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C23H19Cl3F3N3O3S/c24-13-7-10(8-14(25)17(13)26)22(23(27,28)29)9-16(32-35-22)18-11-3-1-2-4-12(11)19(36-18)21(34)31-15-5-6-30-20(15)33/h7-8,15H,1-6,9H2,(H,30,33)(H,31,34)/t15-,22?/m1/s1
InChIKeyLJDOEOMGYYTKNO-JGHKVMFLSA-N
XLogP5.79
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.84
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 71467766) is N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is O=C(N[C@@H]1CCNC1=O)c1sc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2.
What is the InChIKey of N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is LJDOEOMGYYTKNO-JGHKVMFLSA-N. The full InChI is InChI=1S/C23H19Cl3F3N3O3S/c24-13-7-10(8-14(25)17(13)26)22(23(27,28)29)9-16(32-35-22)18-11-3-1-2-4-12(11)19(36-18)21(34)31-15-5-6-30-20(15)33/h7-8,15H,1-6,9H2,(H,30,33)(H,31,34)/t15-,22?/m1/s1.
What are the key properties of N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 580.84 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2-oxopyrrolidin-3-yl]-3-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 71467766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).