(2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide

C23H24FN3O2 — CID 54650466

IUPAC(2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide
SMILESN#C[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1
InChIInChI=1S/C23H24FN3O2/c24-18-5-3-4-17(12-18)15-8-10-16(11-9-15)22-20(13-25)27(21(22)14-28)23(29)26-19-6-1-2-7-19/h3-5,8-12,19-22,28H,1-2,6-7,14H2,(H,26,29)/t20-,21+,22+/m1/s1
InChIKeyQKEDENKCVWXOKI-FSSWDIPSSA-N
MW393.46 g/mol
LogP3.80
Rot. Bonds4

About (2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide

(2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide (PubChem CID 54650466) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is (2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide
PubChem CID54650466
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name(2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide
SMILESN#C[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1
InChIInChI=1S/C23H24FN3O2/c24-18-5-3-4-17(12-18)15-8-10-16(11-9-15)22-20(13-25)27(21(22)14-28)23(29)26-19-6-1-2-7-19/h3-5,8-12,19-22,28H,1-2,6-7,14H2,(H,26,29)/t20-,21+,22+/m1/s1
InChIKeyQKEDENKCVWXOKI-FSSWDIPSSA-N
XLogP3.80
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide?
The IUPAC name of (2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide (CID 54650466) is (2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide is N#C[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1.
What is the InChIKey of (2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide?
The InChIKey is QKEDENKCVWXOKI-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H24FN3O2/c24-18-5-3-4-17(12-18)15-8-10-16(11-9-15)22-20(13-25)27(21(22)14-28)23(29)26-19-6-1-2-7-19/h3-5,8-12,19-22,28H,1-2,6-7,14H2,(H,26,29)/t20-,21+,22+/m1/s1.
What are the key properties of (2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide?
(2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide has a molecular weight of 393.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-cyano-N-cyclopentyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-1-carboxamide is sourced from PubChem (CID 54650466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).