(3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

C25H31F3N5P — CID 25318604

IUPAC(3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
SMILESCCN(CC)[P@]1(=Nc2cccc(C(F)(F)F)c2)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C
InChIInChI=1S/C25H31F3N5P/c1-7-33(8-2)34(30-19-13-11-12-18(16-19)25(26,27)28)22(17-29-32(34)6)23-24(3,4)20-14-9-10-15-21(20)31(23)5/h9-17H,7-8H2,1-6H3/b23-22+/t34-/m0/s1
InChIKeyNRNWXEVVBOYDLB-VEJILBAHSA-N
MW489.53 g/mol
LogP7.28
Rot. Bonds4

About (3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

(3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (PubChem CID 25318604) has the molecular formula C25H31F3N5P and a molecular weight of 489.53 g/mol. Its IUPAC name is (3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.

Molecular Properties

Compound Name(3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
PubChem CID25318604
Molecular FormulaC25H31F3N5P
Molecular Weight489.53 g/mol
Exact Mass489.23
IUPAC Name(3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
SMILESCCN(CC)[P@]1(=Nc2cccc(C(F)(F)F)c2)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C
InChIInChI=1S/C25H31F3N5P/c1-7-33(8-2)34(30-19-13-11-12-18(16-19)25(26,27)28)22(17-29-32(34)6)23-24(3,4)20-14-9-10-15-21(20)31(23)5/h9-17H,7-8H2,1-6H3/b23-22+/t34-/m0/s1
InChIKeyNRNWXEVVBOYDLB-VEJILBAHSA-N
XLogP7.28
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The IUPAC name of (3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (CID 25318604) is (3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.
What is the SMILES notation for (3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The canonical SMILES for (3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is CCN(CC)[P@]1(=Nc2cccc(C(F)(F)F)c2)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C.
What is the InChIKey of (3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The InChIKey is NRNWXEVVBOYDLB-VEJILBAHSA-N. The full InChI is InChI=1S/C25H31F3N5P/c1-7-33(8-2)34(30-19-13-11-12-18(16-19)25(26,27)28)22(17-29-32(34)6)23-24(3,4)20-14-9-10-15-21(20)31(23)5/h9-17H,7-8H2,1-6H3/b23-22+/t34-/m0/s1.
What are the key properties of (3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
(3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine has a molecular weight of 489.53 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is sourced from PubChem (CID 25318604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).