(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine

C23H20F4N4S — CID 163482565

About (3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine

(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine (PubChem CID 163482565) has the molecular formula C23H20F4N4S and a molecular weight of 460.50 g/mol. Its IUPAC name is (3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine.

Molecular Properties

• Compound Name: (3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine
• PubChem CID: 163482565
• Molecular Formula: C23H20F4N4S
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.13
• IUPAC Name: (3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine
• SMILES: N[C@H](CCNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C23H20F4N4S/c24-20-10-14(1-4-19(20)23(25,26)27)9-18(28)6-8-30-22-31-13-21(32-22)16-2-3-17-12-29-7-5-15(17)11-16/h1-5,7,10-13,18H,6,8-9,28H2,(H,30,31)/t18-/m1/s1
• InChIKey: CFVGNRULQLCWTA-GOSISDBHSA-N
• XLogP: 5.89
• TPSA: 63.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine?

The IUPAC name of (3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine (CID 163482565) is (3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine.

What is the SMILES notation for (3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine?

The canonical SMILES for (3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine is N[C@H](CCNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)c(F)c1.

What is the InChIKey of (3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine?

The InChIKey is CFVGNRULQLCWTA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H20F4N4S/c24-20-10-14(1-4-19(20)23(25,26)27)9-18(28)6-8-30-22-31-13-21(32-22)16-2-3-17-12-29-7-5-15(17)11-16/h1-5,7,10-13,18H,6,8-9,28H2,(H,30,31)/t18-/m1/s1.

What are the key properties of (3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine?

(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine has a molecular weight of 460.50 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine is sourced from PubChem (CID 163482565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).