N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine

C32H31F3N2 — CID 129090547

IUPACN-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine
SMILESC=C(CC)NC(=C)c1cccc(-c2c(CCF)cc3c(c2F)C(C(=C)NC)=C(c2ccc(F)cc2)C3)c1
InChIInChI=1S/C32H31F3N2/c1-6-19(2)37-20(3)23-8-7-9-24(16-23)30-25(14-15-33)17-26-18-28(22-10-12-27(34)13-11-22)29(21(4)36-5)31(26)32(30)35/h7-13,16-17,36-37H,2-4,6,14-15,18H2,1,5H3
InChIKeyUNXMMHVOFMDCOQ-UHFFFAOYSA-N
MW500.61 g/mol
LogP7.83
Rot. Bonds10

About N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine

N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine (PubChem CID 129090547) has the molecular formula C32H31F3N2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine.

Molecular Properties

Compound NameN-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine
PubChem CID129090547
Molecular FormulaC32H31F3N2
Molecular Weight500.61 g/mol
Exact Mass500.24
IUPAC NameN-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine
SMILESC=C(CC)NC(=C)c1cccc(-c2c(CCF)cc3c(c2F)C(C(=C)NC)=C(c2ccc(F)cc2)C3)c1
InChIInChI=1S/C32H31F3N2/c1-6-19(2)37-20(3)23-8-7-9-24(16-23)30-25(14-15-33)17-26-18-28(22-10-12-27(34)13-11-22)29(21(4)36-5)31(26)32(30)35/h7-13,16-17,36-37H,2-4,6,14-15,18H2,1,5H3
InChIKeyUNXMMHVOFMDCOQ-UHFFFAOYSA-N
XLogP7.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 46231502
1-(2,5-dimethylphenyl)-N-[[3-[[(2,5-dimethylphenyl)methylamino]methyl]cyclohexyl]methyl]methanamine
CID 46231504
1-(2,4-dimethylphenyl)-N-[[3-[[(2,4-dimethylphenyl)methylamino]methyl]cyclohexyl]methyl]methanamine
CID 46231505
N-[[3,5-bis[(benzylamino)methyl]-2,4,6-trimethylphenyl]methyl]-1-phenylmethanamine
CID 162676399
5-(2-fluoro-3-phenylphenyl)-2,3-dihydro-1H-isoindole
CID 178311084
N'-[1-(1-naphthyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 16076310
N-[(3-fluorophenyl)methyl]-1-naphthalen-2-ylethanamine
CID 43085126
N-[(2-fluorophenyl)methyl]-1-naphthalen-1-ylethanamine
CID 43178811
2-(4-fluorophenyl)-N-[(4-phenylphenyl)methyl]ethanamine
CID 4718985
(1R)-N-[(4-fluorophenyl)methyl]-1-naphthalen-1-ylethanamine
CID 9817137
1-(4-fluorophenyl)-N'-(2-naphthalen-2-ylethyl)propane-1,3-diamine
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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine?
The IUPAC name of N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine (CID 129090547) is N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine.
What is the SMILES notation for N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine?
The canonical SMILES for N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine is C=C(CC)NC(=C)c1cccc(-c2c(CCF)cc3c(c2F)C(C(=C)NC)=C(c2ccc(F)cc2)C3)c1.
What is the InChIKey of N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine?
The InChIKey is UNXMMHVOFMDCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2/c1-6-19(2)37-20(3)23-8-7-9-24(16-23)30-25(14-15-33)17-26-18-28(22-10-12-27(34)13-11-22)29(21(4)36-5)31(26)32(30)35/h7-13,16-17,36-37H,2-4,6,14-15,18H2,1,5H3.
What are the key properties of N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine?
N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine has a molecular weight of 500.61 g/mol, XLogP of 7.83, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-fluoro-6-(2-fluoroethyl)-2-(4-fluorophenyl)-3-[1-(methylamino)ethenyl]-1H-inden-5-yl]phenyl]ethenyl]but-1-en-2-amine is sourced from PubChem (CID 129090547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).