1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide

C25H21Cl2F7N2O3S — CID 147200714

IUPAC1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
SMILESO=C(CCCCC(F)(F)F)CNC(=O)c1sc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChIInChI=1S/C25H21Cl2F7N2O3S/c26-16-8-12(9-17(27)19(16)28)23(25(32,33)34)10-18(36-39-23)20-14-5-3-6-15(14)21(40-20)22(38)35-11-13(37)4-1-2-7-24(29,30)31/h8-9H,1-7,10-11H2,(H,35,38)/t23-/m0/s1
InChIKeyCDGMGPHGGNHLNT-QHCPKHFHSA-N
MW633.41 g/mol
LogP7.69
Rot. Bonds9

About 1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide

1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide (PubChem CID 147200714) has the molecular formula C25H21Cl2F7N2O3S and a molecular weight of 633.41 g/mol. Its IUPAC name is 1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide.

Molecular Properties

Compound Name1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
PubChem CID147200714
Molecular FormulaC25H21Cl2F7N2O3S
Molecular Weight633.41 g/mol
Exact Mass632.05
IUPAC Name1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
SMILESO=C(CCCCC(F)(F)F)CNC(=O)c1sc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChIInChI=1S/C25H21Cl2F7N2O3S/c26-16-8-12(9-17(27)19(16)28)23(25(32,33)34)10-18(36-39-23)20-14-5-3-6-15(14)21(40-20)22(38)35-11-13(37)4-1-2-7-24(29,30)31/h8-9H,1-7,10-11H2,(H,35,38)/t23-/m0/s1
InChIKeyCDGMGPHGGNHLNT-QHCPKHFHSA-N
XLogP7.69
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.41
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?
The IUPAC name of 1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide (CID 147200714) is 1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide.
What is the SMILES notation for 1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?
The canonical SMILES for 1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide is O=C(CCCCC(F)(F)F)CNC(=O)c1sc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2.
What is the InChIKey of 1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?
The InChIKey is CDGMGPHGGNHLNT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21Cl2F7N2O3S/c26-16-8-12(9-17(27)19(16)28)23(25(32,33)34)10-18(36-39-23)20-14-5-3-6-15(14)21(40-20)22(38)35-11-13(37)4-1-2-7-24(29,30)31/h8-9H,1-7,10-11H2,(H,35,38)/t23-/m0/s1.
What are the key properties of 1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?
1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide has a molecular weight of 633.41 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(7,7,7-trifluoro-2-oxoheptyl)-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide is sourced from PubChem (CID 147200714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).