(2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

C26H25FN2O2 — CID 54650511

IUPAC(2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCCCC1
InChIInChI=1S/C26H25FN2O2/c27-22-9-5-4-6-19(22)13-10-18-11-14-20(15-12-18)25-23(16-28)29(24(25)17-30)26(31)21-7-2-1-3-8-21/h4-6,9,11-12,14-15,21,23-25,30H,1-3,7-8,17H2/t23-,24+,25+/m0/s1
InChIKeyKBMWNKSGFSREQB-ISJGIBHGSA-N
MW416.50 g/mol
LogP3.98
Rot. Bonds3

About (2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

(2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650511) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is (2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650511
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name(2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCCCC1
InChIInChI=1S/C26H25FN2O2/c27-22-9-5-4-6-19(22)13-10-18-11-14-20(15-12-18)25-23(16-28)29(24(25)17-30)26(31)21-7-2-1-3-8-21/h4-6,9,11-12,14-15,21,23-25,30H,1-3,7-8,17H2/t23-,24+,25+/m0/s1
InChIKeyKBMWNKSGFSREQB-ISJGIBHGSA-N
XLogP3.98
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650511) is (2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCCCC1.
What is the InChIKey of (2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is KBMWNKSGFSREQB-ISJGIBHGSA-N. The full InChI is InChI=1S/C26H25FN2O2/c27-22-9-5-4-6-19(22)13-10-18-11-14-20(15-12-18)25-23(16-28)29(24(25)17-30)26(31)21-7-2-1-3-8-21/h4-6,9,11-12,14-15,21,23-25,30H,1-3,7-8,17H2/t23-,24+,25+/m0/s1.
What are the key properties of (2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 416.50 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).