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

C21H20N4O2 — CID 164608929

IUPAC(3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3COCCN3)cc2)cc1
InChIInChI=1S/C21H20N4O2/c22-12-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(13-23)25-21(26)20-14-27-10-9-24-20/h1-8,19-20,24H,9-11,14H2,(H,25,26)/t19-,20-/m0/s1
InChIKeyCGYMVFKSSDCCLP-PMACEKPBSA-N
MW360.42 g/mol
LogP1.76
Rot. Bonds5

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

(3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide (PubChem CID 164608929) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide
PubChem CID164608929
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3COCCN3)cc2)cc1
InChIInChI=1S/C21H20N4O2/c22-12-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(13-23)25-21(26)20-14-27-10-9-24-20/h1-8,19-20,24H,9-11,14H2,(H,25,26)/t19-,20-/m0/s1
InChIKeyCGYMVFKSSDCCLP-PMACEKPBSA-N
XLogP1.76
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide (CID 164608929) is (3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3COCCN3)cc2)cc1.
What is the InChIKey of (3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide?
The InChIKey is CGYMVFKSSDCCLP-PMACEKPBSA-N. The full InChI is InChI=1S/C21H20N4O2/c22-12-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(13-23)25-21(26)20-14-27-10-9-24-20/h1-8,19-20,24H,9-11,14H2,(H,25,26)/t19-,20-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide?
(3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide is sourced from PubChem (CID 164608929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).