(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one

C32H30FNO3 — CID 122227822

IUPAC(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
SMILESCc1ccc(C(O)CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H30FNO3/c1-22-7-9-24(10-8-22)30(35)20-19-29-31(34(32(29)36)27-15-13-26(33)14-16-27)25-11-17-28(18-12-25)37-21-23-5-3-2-4-6-23/h2-18,29-31,35H,19-21H2,1H3/t29-,30?,31-/m1/s1
InChIKeyQWAFTXLWMYMVMM-SAMCCIRTSA-N
MW495.59 g/mol
LogP6.93
Rot. Bonds9

About (3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one

(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one (PubChem CID 122227822) has the molecular formula C32H30FNO3 and a molecular weight of 495.59 g/mol. Its IUPAC name is (3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
PubChem CID122227822
Molecular FormulaC32H30FNO3
Molecular Weight495.59 g/mol
Exact Mass495.22
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
SMILESCc1ccc(C(O)CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H30FNO3/c1-22-7-9-24(10-8-22)30(35)20-19-29-31(34(32(29)36)27-15-13-26(33)14-16-27)25-11-17-28(18-12-25)37-21-23-5-3-2-4-6-23/h2-18,29-31,35H,19-21H2,1H3/t29-,30?,31-/m1/s1
InChIKeyQWAFTXLWMYMVMM-SAMCCIRTSA-N
XLogP6.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one;(3R,4S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one;(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one;methane;sulfane
CID 161133887
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)butyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 70916088
1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one
CID 21083167
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-(4-methylphenyl)azetidin-2-one
CID 143047029
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylphenyl)azetidin-2-one
CID 59643937
2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetic acid
CID 69462523
4-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
CID 21083158
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-propan-2-yloxyphenyl)azetidin-2-one
CID 176855825
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
CID 69439202
1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one
CID 58801013
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 71316703

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one (CID 122227822) is (3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one is Cc1ccc(C(O)CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?
The InChIKey is QWAFTXLWMYMVMM-SAMCCIRTSA-N. The full InChI is InChI=1S/C32H30FNO3/c1-22-7-9-24(10-8-22)30(35)20-19-29-31(34(32(29)36)27-15-13-26(33)14-16-27)25-11-17-28(18-12-25)37-21-23-5-3-2-4-6-23/h2-18,29-31,35H,19-21H2,1H3/t29-,30?,31-/m1/s1.
What are the key properties of (3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?
(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one has a molecular weight of 495.59 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 122227822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).