(5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione

C29H26ClFN4O4 — CID 70991334

IUPAC(5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione
SMILESC[C@@H](c1ccccc1)C(c1ncc(-c2ccc(Cl)cc2F)[nH]1)N1C(=O)N[C@H](c2ccc(OCCO)cc2)C1=O
InChIInChI=1S/C29H26ClFN4O4/c1-17(18-5-3-2-4-6-18)26(27-32-16-24(33-27)22-12-9-20(30)15-23(22)31)35-28(37)25(34-29(35)38)19-7-10-21(11-8-19)39-14-13-36/h2-12,15-17,25-26,36H,13-14H2,1H3,(H,32,33)(H,34,38)/t17-,25+,26?/m0/s1
InChIKeyFINCPQPHOSBSOI-OQKZOFOUSA-N
MW549.00 g/mol
LogP5.38
Rot. Bonds9

About (5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione

(5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 70991334) has the molecular formula C29H26ClFN4O4 and a molecular weight of 549.00 g/mol. Its IUPAC name is (5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione
PubChem CID70991334
Molecular FormulaC29H26ClFN4O4
Molecular Weight549.00 g/mol
Exact Mass548.16
IUPAC Name(5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione
SMILESC[C@@H](c1ccccc1)C(c1ncc(-c2ccc(Cl)cc2F)[nH]1)N1C(=O)N[C@H](c2ccc(OCCO)cc2)C1=O
InChIInChI=1S/C29H26ClFN4O4/c1-17(18-5-3-2-4-6-18)26(27-32-16-24(33-27)22-12-9-20(30)15-23(22)31)35-28(37)25(34-29(35)38)19-7-10-21(11-8-19)39-14-13-36/h2-12,15-17,25-26,36H,13-14H2,1H3,(H,32,33)(H,34,38)/t17-,25+,26?/m0/s1
InChIKeyFINCPQPHOSBSOI-OQKZOFOUSA-N
XLogP5.38
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.00
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione (CID 70991334) is (5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione is C[C@@H](c1ccccc1)C(c1ncc(-c2ccc(Cl)cc2F)[nH]1)N1C(=O)N[C@H](c2ccc(OCCO)cc2)C1=O.
What is the InChIKey of (5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is FINCPQPHOSBSOI-OQKZOFOUSA-N. The full InChI is InChI=1S/C29H26ClFN4O4/c1-17(18-5-3-2-4-6-18)26(27-32-16-24(33-27)22-12-9-20(30)15-23(22)31)35-28(37)25(34-29(35)38)19-7-10-21(11-8-19)39-14-13-36/h2-12,15-17,25-26,36H,13-14H2,1H3,(H,32,33)(H,34,38)/t17-,25+,26?/m0/s1.
What are the key properties of (5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione?
(5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 549.00 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(2-hydroxyethoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 70991334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).