(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one

C31H31F2N3O4 — CID 59839605

IUPAC(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one
SMILESO=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OCCCCn3ccnc3)cc2O)N1c1ccc(F)cc1
InChIInChI=1S/C31H31F2N3O4/c32-22-5-3-21(4-6-22)28(37)14-13-27-30(36(31(27)39)24-9-7-23(33)8-10-24)26-12-11-25(19-29(26)38)40-18-2-1-16-35-17-15-34-20-35/h3-12,15,17,19-20,27-28,30,37-38H,1-2,13-14,16,18H2/t27?,28-,30+/m0/s1
InChIKeyXKLKKOJARUNSEZ-BZMMJGTGSA-N
MW547.60 g/mol
LogP5.94
Rot. Bonds12

About (4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one

(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one (PubChem CID 59839605) has the molecular formula C31H31F2N3O4 and a molecular weight of 547.60 g/mol. Its IUPAC name is (4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one
PubChem CID59839605
Molecular FormulaC31H31F2N3O4
Molecular Weight547.60 g/mol
Exact Mass547.23
IUPAC Name(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one
SMILESO=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OCCCCn3ccnc3)cc2O)N1c1ccc(F)cc1
InChIInChI=1S/C31H31F2N3O4/c32-22-5-3-21(4-6-22)28(37)14-13-27-30(36(31(27)39)24-9-7-23(33)8-10-24)26-12-11-25(19-29(26)38)40-18-2-1-16-35-17-15-34-20-35/h3-12,15,17,19-20,27-28,30,37-38H,1-2,13-14,16,18H2/t27?,28-,30+/m0/s1
InChIKeyXKLKKOJARUNSEZ-BZMMJGTGSA-N
XLogP5.94
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one?
The IUPAC name of (4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one (CID 59839605) is (4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one.
What is the SMILES notation for (4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one?
The canonical SMILES for (4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one is O=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OCCCCn3ccnc3)cc2O)N1c1ccc(F)cc1.
What is the InChIKey of (4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one?
The InChIKey is XKLKKOJARUNSEZ-BZMMJGTGSA-N. The full InChI is InChI=1S/C31H31F2N3O4/c32-22-5-3-21(4-6-22)28(37)14-13-27-30(36(31(27)39)24-9-7-23(33)8-10-24)26-12-11-25(19-29(26)38)40-18-2-1-16-35-17-15-34-20-35/h3-12,15,17,19-20,27-28,30,37-38H,1-2,13-14,16,18H2/t27?,28-,30+/m0/s1.
What are the key properties of (4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one?
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one has a molecular weight of 547.60 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-imidazol-1-ylbutoxy)phenyl]azetidin-2-one is sourced from PubChem (CID 59839605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).