N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide

C26H22N4O2 — CID 170711291

IUPACN-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(Oc4ccccc4)CNC3)cc2)cc1
InChIInChI=1S/C26H22N4O2/c27-15-20-8-12-22(13-9-20)21-10-6-19(7-11-21)14-23(16-28)30-25(31)26(17-29-18-26)32-24-4-2-1-3-5-24/h1-13,23,29H,14,17-18H2,(H,30,31)/t23-/m0/s1
InChIKeyKBBJGAHJUVYCSF-QHCPKHFHSA-N
MW422.49 g/mol
LogP3.20
Rot. Bonds7

About N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide

N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide (PubChem CID 170711291) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide
PubChem CID170711291
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC NameN-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(Oc4ccccc4)CNC3)cc2)cc1
InChIInChI=1S/C26H22N4O2/c27-15-20-8-12-22(13-9-20)21-10-6-19(7-11-21)14-23(16-28)30-25(31)26(17-29-18-26)32-24-4-2-1-3-5-24/h1-13,23,29H,14,17-18H2,(H,30,31)/t23-/m0/s1
InChIKeyKBBJGAHJUVYCSF-QHCPKHFHSA-N
XLogP3.20
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide (CID 170711291) is N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(Oc4ccccc4)CNC3)cc2)cc1.
What is the InChIKey of N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide?
The InChIKey is KBBJGAHJUVYCSF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22N4O2/c27-15-20-8-12-22(13-9-20)21-10-6-19(7-11-21)14-23(16-28)30-25(31)26(17-29-18-26)32-24-4-2-1-3-5-24/h1-13,23,29H,14,17-18H2,(H,30,31)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide?
N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-phenoxyazetidine-3-carboxamide is sourced from PubChem (CID 170711291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).