4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide

C22H22F3N3O2 — CID 91007439

IUPAC4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1COCCC1(N)C(N)=O
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)18-7-5-16(6-8-18)15-3-1-14(2-4-15)11-17(12-26)19-13-30-10-9-21(19,28)20(27)29/h1-8,17,19H,9-11,13,28H2,(H2,27,29)
InChIKeyRXBWTXRYIUYZFK-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.27
Rot. Bonds5

About 4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide

4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide (PubChem CID 91007439) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide
PubChem CID91007439
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1COCCC1(N)C(N)=O
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)18-7-5-16(6-8-18)15-3-1-14(2-4-15)11-17(12-26)19-13-30-10-9-21(19,28)20(27)29/h1-8,17,19H,9-11,13,28H2,(H2,27,29)
InChIKeyRXBWTXRYIUYZFK-UHFFFAOYSA-N
XLogP3.27
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide (CID 91007439) is 4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide is N#CC(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1COCCC1(N)C(N)=O.
What is the InChIKey of 4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide?
The InChIKey is RXBWTXRYIUYZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-22(24,25)18-7-5-16(6-8-18)15-3-1-14(2-4-15)11-17(12-26)19-13-30-10-9-21(19,28)20(27)29/h1-8,17,19H,9-11,13,28H2,(H2,27,29).
What are the key properties of 4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide?
4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 91007439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).