(2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide

C26H29N3O2 — CID 151989928

IUPAC(2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide
SMILESCC(C)(C)[C@@H]1CC(C(=O)NC(C#N)Cc2ccc(-c3ccc(C#N)cc3)cc2)CCO1
InChIInChI=1S/C26H29N3O2/c1-26(2,3)24-15-22(12-13-31-24)25(30)29-23(17-28)14-18-4-8-20(9-5-18)21-10-6-19(16-27)7-11-21/h4-11,22-24H,12-15H2,1-3H3,(H,29,30)/t22?,23?,24-/m0/s1
InChIKeyUELKTSHMOXKKOR-VHYCJAOWSA-N
MW415.54 g/mol
LogP4.62
Rot. Bonds5

About (2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide

(2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide (PubChem CID 151989928) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name(2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide
PubChem CID151989928
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide
SMILESCC(C)(C)[C@@H]1CC(C(=O)NC(C#N)Cc2ccc(-c3ccc(C#N)cc3)cc2)CCO1
InChIInChI=1S/C26H29N3O2/c1-26(2,3)24-15-22(12-13-31-24)25(30)29-23(17-28)14-18-4-8-20(9-5-18)21-10-6-19(16-27)7-11-21/h4-11,22-24H,12-15H2,1-3H3,(H,29,30)/t22?,23?,24-/m0/s1
InChIKeyUELKTSHMOXKKOR-VHYCJAOWSA-N
XLogP4.62
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide?
The IUPAC name of (2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide (CID 151989928) is (2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for (2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide?
The canonical SMILES for (2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide is CC(C)(C)[C@@H]1CC(C(=O)NC(C#N)Cc2ccc(-c3ccc(C#N)cc3)cc2)CCO1.
What is the InChIKey of (2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide?
The InChIKey is UELKTSHMOXKKOR-VHYCJAOWSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-26(2,3)24-15-22(12-13-31-24)25(30)29-23(17-28)14-18-4-8-20(9-5-18)21-10-6-19(16-27)7-11-21/h4-11,22-24H,12-15H2,1-3H3,(H,29,30)/t22?,23?,24-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide?
(2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 151989928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).