(3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one

C31H26BrF2NO3 — CID 42604366

IUPAC(3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CCC(O)(c3ccc(F)cc3)c3ccc(F)cc3)C(=O)N2c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H26BrF2NO3/c1-38-27-16-2-20(3-17-27)29-28(30(36)35(29)26-14-8-23(32)9-15-26)18-19-31(37,21-4-10-24(33)11-5-21)22-6-12-25(34)13-7-22/h2-17,28-29,37H,18-19H2,1H3/t28-,29-/m1/s1
InChIKeySMAMMKMINKRSOZ-FQLXRVMXSA-N
MW578.45 g/mol
LogP7.16
Rot. Bonds8

About (3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one

(3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one (PubChem CID 42604366) has the molecular formula C31H26BrF2NO3 and a molecular weight of 578.45 g/mol. Its IUPAC name is (3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one
PubChem CID42604366
Molecular FormulaC31H26BrF2NO3
Molecular Weight578.45 g/mol
Exact Mass577.11
IUPAC Name(3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](CCC(O)(c3ccc(F)cc3)c3ccc(F)cc3)C(=O)N2c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H26BrF2NO3/c1-38-27-16-2-20(3-17-27)29-28(30(36)35(29)26-14-8-23(32)9-15-26)18-19-31(37,21-4-10-24(33)11-5-21)22-6-12-25(34)13-7-22/h2-17,28-29,37H,18-19H2,1H3/t28-,29-/m1/s1
InChIKeySMAMMKMINKRSOZ-FQLXRVMXSA-N
XLogP7.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.45
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one (CID 42604366) is (3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one is COc1ccc([C@@H]2[C@@H](CCC(O)(c3ccc(F)cc3)c3ccc(F)cc3)C(=O)N2c2ccc(Br)cc2)cc1.
What is the InChIKey of (3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one?
The InChIKey is SMAMMKMINKRSOZ-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H26BrF2NO3/c1-38-27-16-2-20(3-17-27)29-28(30(36)35(29)26-14-8-23(32)9-15-26)18-19-31(37,21-4-10-24(33)11-5-21)22-6-12-25(34)13-7-22/h2-17,28-29,37H,18-19H2,1H3/t28-,29-/m1/s1.
What are the key properties of (3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one?
(3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 578.45 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]-1-(4-bromophenyl)-4-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 42604366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).