1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone

C23H20F7IO2 — CID 89146080

IUPAC1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone
SMILESCC(O[C@H]1CCC(C(=O)CI)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F7IO2/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)33-20-7-6-18(19(32)11-31)21(20)13-2-4-17(24)5-3-13/h2-5,8-10,12,18,20-21H,6-7,11H2,1H3/t12?,18?,20-,21?/m0/s1
InChIKeyUOXUGVOCEKLKAR-UIXCGDMDSA-N
MW588.30 g/mol
LogP7.51
Rot. Bonds6

About 1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone

1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone (PubChem CID 89146080) has the molecular formula C23H20F7IO2 and a molecular weight of 588.30 g/mol. Its IUPAC name is 1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone.

Molecular Properties

Compound Name1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone
PubChem CID89146080
Molecular FormulaC23H20F7IO2
Molecular Weight588.30 g/mol
Exact Mass588.04
IUPAC Name1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone
SMILESCC(O[C@H]1CCC(C(=O)CI)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F7IO2/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)33-20-7-6-18(19(32)11-31)21(20)13-2-4-17(24)5-3-13/h2-5,8-10,12,18,20-21H,6-7,11H2,1H3/t12?,18?,20-,21?/m0/s1
InChIKeyUOXUGVOCEKLKAR-UIXCGDMDSA-N
XLogP7.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.30
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone?
The IUPAC name of 1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone (CID 89146080) is 1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone.
What is the SMILES notation for 1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone?
The canonical SMILES for 1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone is CC(O[C@H]1CCC(C(=O)CI)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone?
The InChIKey is UOXUGVOCEKLKAR-UIXCGDMDSA-N. The full InChI is InChI=1S/C23H20F7IO2/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)33-20-7-6-18(19(32)11-31)21(20)13-2-4-17(24)5-3-13/h2-5,8-10,12,18,20-21H,6-7,11H2,1H3/t12?,18?,20-,21?/m0/s1.
What are the key properties of 1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone?
1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone has a molecular weight of 588.30 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone is sourced from PubChem (CID 89146080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).