4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene

C45H57F3N4 — CID 143819566

IUPAC4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene
SMILESC=C(N)c1ccc(-c2cccc(CC(C)(C(=C)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCN(C)CC3)c2)cc1.CC.CC.Cc1ccc(C)cc1
InChIInChI=1S/C33H35F3N4.C8H10.2C2H6/c1-22(38)25-8-10-26(11-9-25)27-7-5-6-24(18-27)20-32(3,29-14-16-40(4)17-15-29)23(2)39-30-13-12-28(21-37)31(19-30)33(34,35)36;1-7-3-5-8(2)6-4-7;2*1-2/h5-13,18-19,29,39H,1-2,14-17,20,38H2,3-4H3;3-6H,1-2H3;2*1-2H3
InChIKeyZSIBLPHJNGFDND-UHFFFAOYSA-N
MW710.97 g/mol
LogP12.05
Rot. Bonds8

About 4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene

4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene (PubChem CID 143819566) has the molecular formula C45H57F3N4 and a molecular weight of 710.97 g/mol. Its IUPAC name is 4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene.

Molecular Properties

Compound Name4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene
PubChem CID143819566
Molecular FormulaC45H57F3N4
Molecular Weight710.97 g/mol
Exact Mass710.45
IUPAC Name4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene
SMILESC=C(N)c1ccc(-c2cccc(CC(C)(C(=C)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCN(C)CC3)c2)cc1.CC.CC.Cc1ccc(C)cc1
InChIInChI=1S/C33H35F3N4.C8H10.2C2H6/c1-22(38)25-8-10-26(11-9-25)27-7-5-6-24(18-27)20-32(3,29-14-16-40(4)17-15-29)23(2)39-30-13-12-28(21-37)31(19-30)33(34,35)36;1-7-3-5-8(2)6-4-7;2*1-2/h5-13,18-19,29,39H,1-2,14-17,20,38H2,3-4H3;3-6H,1-2H3;2*1-2H3
InChIKeyZSIBLPHJNGFDND-UHFFFAOYSA-N
XLogP12.05
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.97
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene?
The IUPAC name of 4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene (CID 143819566) is 4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene.
What is the SMILES notation for 4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene?
The canonical SMILES for 4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene is C=C(N)c1ccc(-c2cccc(CC(C)(C(=C)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCN(C)CC3)c2)cc1.CC.CC.Cc1ccc(C)cc1.
What is the InChIKey of 4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene?
The InChIKey is ZSIBLPHJNGFDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4.C8H10.2C2H6/c1-22(38)25-8-10-26(11-9-25)27-7-5-6-24(18-27)20-32(3,29-14-16-40(4)17-15-29)23(2)39-30-13-12-28(21-37)31(19-30)33(34,35)36;1-7-3-5-8(2)6-4-7;2*1-2/h5-13,18-19,29,39H,1-2,14-17,20,38H2,3-4H3;3-6H,1-2H3;2*1-2H3.
What are the key properties of 4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene?
4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene has a molecular weight of 710.97 g/mol, XLogP of 12.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[4-(1-aminoethenyl)phenyl]phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile;ethane;1,4-xylene is sourced from PubChem (CID 143819566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).