(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile

C24H23FN2O2 — CID 54649946

IUPAC(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C24H23FN2O2/c25-20-8-4-7-19(13-20)24(29)27-21(14-26)23(22(27)15-28)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,28H,1-3,6,15H2/t21-,22+,23-/m1/s1
InChIKeyBSEGMNXKWUIHHS-XPWALMASSA-N
MW390.46 g/mol
LogP4.28
Rot. Bonds4

About (2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile

(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54649946) has the molecular formula C24H23FN2O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is (2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54649946
Molecular FormulaC24H23FN2O2
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Name(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C24H23FN2O2/c25-20-8-4-7-19(13-20)24(29)27-21(14-26)23(22(27)15-28)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,28H,1-3,6,15H2/t21-,22+,23-/m1/s1
InChIKeyBSEGMNXKWUIHHS-XPWALMASSA-N
XLogP4.28
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54649946) is (2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1.
What is the InChIKey of (2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is BSEGMNXKWUIHHS-XPWALMASSA-N. The full InChI is InChI=1S/C24H23FN2O2/c25-20-8-4-7-19(13-20)24(29)27-21(14-26)23(22(27)15-28)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,28H,1-3,6,15H2/t21-,22+,23-/m1/s1.
What are the key properties of (2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 390.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54649946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).