(E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine

C22H27F3N8O — CID 162526491

IUPAC(E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine
SMILES[H]/N=C/C(=C\N)NCc1nnc(-c2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)o1
InChIInChI=1S/C22H27F3N8O/c1-32-7-5-14(6-8-32)29-17-3-2-4-18-16(17)9-19(33(18)13-22(23,24)25)21-31-30-20(34-21)12-28-15(10-26)11-27/h2-4,9-11,14,26,28-29H,5-8,12-13,27H2,1H3/b15-11+,26-10+
InChIKeyWPHCUKZFEMSBSL-DWFHCRJRSA-N
MW476.51 g/mol
LogP3.30
Rot. Bonds8

About (E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine

(E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine (PubChem CID 162526491) has the molecular formula C22H27F3N8O and a molecular weight of 476.51 g/mol. Its IUPAC name is (E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine
PubChem CID162526491
Molecular FormulaC22H27F3N8O
Molecular Weight476.51 g/mol
Exact Mass476.23
IUPAC Name(E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine
SMILES[H]/N=C/C(=C\N)NCc1nnc(-c2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)o1
InChIInChI=1S/C22H27F3N8O/c1-32-7-5-14(6-8-32)29-17-3-2-4-18-16(17)9-19(33(18)13-22(23,24)25)21-31-30-20(34-21)12-28-15(10-26)11-27/h2-4,9-11,14,26,28-29H,5-8,12-13,27H2,1H3/b15-11+,26-10+
InChIKeyWPHCUKZFEMSBSL-DWFHCRJRSA-N
XLogP3.30
TPSA121.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine?
The IUPAC name of (E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine (CID 162526491) is (E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine.
What is the SMILES notation for (E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine?
The canonical SMILES for (E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine is [H]/N=C/C(=C\N)NCc1nnc(-c2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)o1.
What is the InChIKey of (E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine?
The InChIKey is WPHCUKZFEMSBSL-DWFHCRJRSA-N. The full InChI is InChI=1S/C22H27F3N8O/c1-32-7-5-14(6-8-32)29-17-3-2-4-18-16(17)9-19(33(18)13-22(23,24)25)21-31-30-20(34-21)12-28-15(10-26)11-27/h2-4,9-11,14,26,28-29H,5-8,12-13,27H2,1H3/b15-11+,26-10+.
What are the key properties of (E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine?
(E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine has a molecular weight of 476.51 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-imino-2-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methyl]prop-1-ene-1,2-diamine is sourced from PubChem (CID 162526491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).