4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C22H13F6N3S — CID 12001695

IUPAC4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(CN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C22H13F6N3S/c23-21(24,25)13-31(17-6-5-16(11-30)19(9-17)22(26,27)28)12-18-7-8-20(32-18)15-3-1-14(10-29)2-4-15/h1-9H,12-13H2
InChIKeyBFAKGGXFWCHJBB-UHFFFAOYSA-N
MW465.42 g/mol
LogP6.75
Rot. Bonds5

About 4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 12001695) has the molecular formula C22H13F6N3S and a molecular weight of 465.42 g/mol. Its IUPAC name is 4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID12001695
Molecular FormulaC22H13F6N3S
Molecular Weight465.42 g/mol
Exact Mass465.07
IUPAC Name4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(CN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C22H13F6N3S/c23-21(24,25)13-31(17-6-5-16(11-30)19(9-17)22(26,27)28)12-18-7-8-20(32-18)15-3-1-14(10-29)2-4-15/h1-9H,12-13H2
InChIKeyBFAKGGXFWCHJBB-UHFFFAOYSA-N
XLogP6.75
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 12001695) is 4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-c2ccc(CN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)s2)cc1.
What is the InChIKey of 4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BFAKGGXFWCHJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N3S/c23-21(24,25)13-31(17-6-5-16(11-30)19(9-17)22(26,27)28)12-18-7-8-20(32-18)15-3-1-14(10-29)2-4-15/h1-9H,12-13H2.
What are the key properties of 4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 465.42 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-cyanophenyl)thiophen-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 12001695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).