1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide

C24H19Cl2F4N3O2S — CID 123852155

IUPAC1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
SMILESC#CC/N=C(\C)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChIInChI=1S/C24H19Cl2F4N3O2S/c1-3-7-31-12(2)11-32-22(34)21-15-6-4-5-14(15)20(36-21)18-10-23(35-33-18,24(28,29)30)13-8-16(25)19(27)17(26)9-13/h1,8-9H,4-7,10-11H2,2H3,(H,32,34)/b31-12+
InChIKeyYRPSOVKCEIKBBZ-KLPHOBTLSA-N
MW560.40 g/mol
LogP6.09
Rot. Bonds6

About 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide

1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide (PubChem CID 123852155) has the molecular formula C24H19Cl2F4N3O2S and a molecular weight of 560.40 g/mol. Its IUPAC name is 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide.

Molecular Properties

Compound Name1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
PubChem CID123852155
Molecular FormulaC24H19Cl2F4N3O2S
Molecular Weight560.40 g/mol
Exact Mass559.05
IUPAC Name1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
SMILESC#CC/N=C(\C)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChIInChI=1S/C24H19Cl2F4N3O2S/c1-3-7-31-12(2)11-32-22(34)21-15-6-4-5-14(15)20(36-21)18-10-23(35-33-18,24(28,29)30)13-8-16(25)19(27)17(26)9-13/h1,8-9H,4-7,10-11H2,2H3,(H,32,34)/b31-12+
InChIKeyYRPSOVKCEIKBBZ-KLPHOBTLSA-N
XLogP6.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.40
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?
The IUPAC name of 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide (CID 123852155) is 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide.
What is the SMILES notation for 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?
The canonical SMILES for 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide is C#CC/N=C(\C)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2.
What is the InChIKey of 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?
The InChIKey is YRPSOVKCEIKBBZ-KLPHOBTLSA-N. The full InChI is InChI=1S/C24H19Cl2F4N3O2S/c1-3-7-31-12(2)11-32-22(34)21-15-6-4-5-14(15)20(36-21)18-10-23(35-33-18,24(28,29)30)13-8-16(25)19(27)17(26)9-13/h1,8-9H,4-7,10-11H2,2H3,(H,32,34)/b31-12+.
What are the key properties of 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?
1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide has a molecular weight of 560.40 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-prop-2-ynyliminopropyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide is sourced from PubChem (CID 123852155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).