2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one

C32H26F2N4O2 — CID 135181271

IUPAC2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one
SMILESC[C@@H](c1cccc(C(=O)N2Cc3ccccc3C2)c1)N1C(=O)C(c2ccc(F)cc2)(c2ccc(F)cc2)N=C1N
InChIInChI=1S/C32H26F2N4O2/c1-20(21-7-4-8-22(17-21)29(39)37-18-23-5-2-3-6-24(23)19-37)38-30(40)32(36-31(38)35,25-9-13-27(33)14-10-25)26-11-15-28(34)16-12-26/h2-17,20H,18-19H2,1H3,(H2,35,36)/t20-/m0/s1
InChIKeyCRIKZMHENPGVLC-FQEVSTJZSA-N
MW536.58 g/mol
LogP5.28
Rot. Bonds5

About 2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one

2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one (PubChem CID 135181271) has the molecular formula C32H26F2N4O2 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one
PubChem CID135181271
Molecular FormulaC32H26F2N4O2
Molecular Weight536.58 g/mol
Exact Mass536.20
IUPAC Name2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one
SMILESC[C@@H](c1cccc(C(=O)N2Cc3ccccc3C2)c1)N1C(=O)C(c2ccc(F)cc2)(c2ccc(F)cc2)N=C1N
InChIInChI=1S/C32H26F2N4O2/c1-20(21-7-4-8-22(17-21)29(39)37-18-23-5-2-3-6-24(23)19-37)38-30(40)32(36-31(38)35,25-9-13-27(33)14-10-25)26-11-15-28(34)16-12-26/h2-17,20H,18-19H2,1H3,(H2,35,36)/t20-/m0/s1
InChIKeyCRIKZMHENPGVLC-FQEVSTJZSA-N
XLogP5.28
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?
The IUPAC name of 2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one (CID 135181271) is 2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?
The canonical SMILES for 2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one is C[C@@H](c1cccc(C(=O)N2Cc3ccccc3C2)c1)N1C(=O)C(c2ccc(F)cc2)(c2ccc(F)cc2)N=C1N.
What is the InChIKey of 2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?
The InChIKey is CRIKZMHENPGVLC-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H26F2N4O2/c1-20(21-7-4-8-22(17-21)29(39)37-18-23-5-2-3-6-24(23)19-37)38-30(40)32(36-31(38)35,25-9-13-27(33)14-10-25)26-11-15-28(34)16-12-26/h2-17,20H,18-19H2,1H3,(H2,35,36)/t20-/m0/s1.
What are the key properties of 2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one?
2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one has a molecular weight of 536.58 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1S)-1-[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]ethyl]-5,5-bis(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 135181271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).