5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine

C39H56F3N5S — CID 165143568

About 5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine

5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine (PubChem CID 165143568) has the molecular formula C39H56F3N5S and a molecular weight of 683.97 g/mol. Its IUPAC name is 5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine.

Molecular Properties

• Compound Name: 5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine
• PubChem CID: 165143568
• Molecular Formula: C39H56F3N5S
• Molecular Weight: 683.97 g/mol
• Exact Mass: 683.42
• IUPAC Name: 5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine
• SMILES: C=C(Nc1cc(CCCC)cc(C(F)(F)F)c1)c1csc2c1CCN(Cc1cnc(N)c(C=C(C)CC)c1)C2.CCC[C@H](CC)N(C)C
• InChI: InChI=1S/C31H37F3N4S.C8H19N/c1-5-7-8-22-13-25(31(32,33)34)15-26(14-22)37-21(4)28-19-39-29-18-38(10-9-27(28)29)17-23-12-24(11-20(3)6-2)30(35)36-16-23;1-5-7-8(6-2)9(3)4/h11-16,19,37H,4-10,17-18H2,1-3H3,(H2,35,36);8H,5-7H2,1-4H3/t;8-/m.0/s1
• InChIKey: BRIYKCCMGOSVBF-WDBKTSHHSA-N
• XLogP: 10.67
• TPSA: 57.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.97
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine?

The IUPAC name of 5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine (CID 165143568) is 5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine.

What is the SMILES notation for 5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine?

The canonical SMILES for 5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine is C=C(Nc1cc(CCCC)cc(C(F)(F)F)c1)c1csc2c1CCN(Cc1cnc(N)c(C=C(C)CC)c1)C2.CCC[C@H](CC)N(C)C.

What is the InChIKey of 5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine?

The InChIKey is BRIYKCCMGOSVBF-WDBKTSHHSA-N. The full InChI is InChI=1S/C31H37F3N4S.C8H19N/c1-5-7-8-22-13-25(31(32,33)34)15-26(14-22)37-21(4)28-19-39-29-18-38(10-9-27(28)29)17-23-12-24(11-20(3)6-2)30(35)36-16-23;1-5-7-8(6-2)9(3)4/h11-16,19,37H,4-10,17-18H2,1-3H3,(H2,35,36);8H,5-7H2,1-4H3/t;8-/m.0/s1.

What are the key properties of 5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine?

5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine has a molecular weight of 683.97 g/mol, XLogP of 10.67, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[1-[3-butyl-5-(trifluoromethyl)anilino]ethenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]-3-(2-methylbut-1-enyl)pyridin-2-amine;(3S)-N,N-dimethylhexan-3-amine is sourced from PubChem (CID 165143568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).