(2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide

C24H31N3O2 — CID 54650951

IUPAC(2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide
SMILESN#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1
InChIInChI=1S/C24H31N3O2/c25-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-28)27(21)24(29)26-20-9-5-2-6-10-20/h7,11-14,20-23,28H,1-6,8-10,16H2,(H,26,29)/t21-,22+,23+/m0/s1
InChIKeyNGEJRVOWBBAFCN-YTFSRNRJSA-N
MW393.53 g/mol
LogP4.34
Rot. Bonds4

About (2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide

(2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide (PubChem CID 54650951) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide
PubChem CID54650951
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide
SMILESN#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1
InChIInChI=1S/C24H31N3O2/c25-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-28)27(21)24(29)26-20-9-5-2-6-10-20/h7,11-14,20-23,28H,1-6,8-10,16H2,(H,26,29)/t21-,22+,23+/m0/s1
InChIKeyNGEJRVOWBBAFCN-YTFSRNRJSA-N
XLogP4.34
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide?
The IUPAC name of (2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide (CID 54650951) is (2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide.
What is the SMILES notation for (2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide?
The canonical SMILES for (2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide is N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1.
What is the InChIKey of (2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide?
The InChIKey is NGEJRVOWBBAFCN-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H31N3O2/c25-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-28)27(21)24(29)26-20-9-5-2-6-10-20/h7,11-14,20-23,28H,1-6,8-10,16H2,(H,26,29)/t21-,22+,23+/m0/s1.
What are the key properties of (2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide?
(2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide is sourced from PubChem (CID 54650951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).