(4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C28H23F3N4O2 — CID 995799

IUPAC(4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1ccc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H23F3N4O2/c1-36-24-10-9-17(11-18(24)14-37-20-6-4-5-19(12-20)28(29,30)31)25-22-8-3-2-7-21(22)23(13-32)26(35)27(25,15-33)16-34/h4-7,9-12,22,25H,2-3,8,14,35H2,1H3/t22-,25+/m1/s1
InChIKeyXSDQNVBPDRIHCY-RDGATRHJSA-N
MW504.51 g/mol
LogP5.89
Rot. Bonds5

About (4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 995799) has the molecular formula C28H23F3N4O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is (4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID995799
Molecular FormulaC28H23F3N4O2
Molecular Weight504.51 g/mol
Exact Mass504.18
IUPAC Name(4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1ccc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H23F3N4O2/c1-36-24-10-9-17(11-18(24)14-37-20-6-4-5-19(12-20)28(29,30)31)25-22-8-3-2-7-21(22)23(13-32)26(35)27(25,15-33)16-34/h4-7,9-12,22,25H,2-3,8,14,35H2,1H3/t22-,25+/m1/s1
InChIKeyXSDQNVBPDRIHCY-RDGATRHJSA-N
XLogP5.89
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 995799) is (4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is COc1ccc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is XSDQNVBPDRIHCY-RDGATRHJSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c1-36-24-10-9-17(11-18(24)14-37-20-6-4-5-19(12-20)28(29,30)31)25-22-8-3-2-7-21(22)23(13-32)26(35)27(25,15-33)16-34/h4-7,9-12,22,25H,2-3,8,14,35H2,1H3/t22-,25+/m1/s1.
What are the key properties of (4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 504.51 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 995799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).