(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

C22H20F3N3OS — CID 41080940

About (2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (PubChem CID 41080940) has the molecular formula C22H20F3N3OS and a molecular weight of 431.48 g/mol. Its IUPAC name is (2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
• PubChem CID: 41080940
• Molecular Formula: C22H20F3N3OS
• Molecular Weight: 431.48 g/mol
• Exact Mass: 431.13
• IUPAC Name: (2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
• SMILES: C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C22H20F3N3OS/c1-13(19(29)26-17-12-6-8-14-7-2-3-9-15(14)17)30-20-16-10-4-5-11-18(16)27-21(28-20)22(23,24)25/h2-5,7,9-11,13,17H,6,8,12H2,1H3,(H,26,29)/t13-,17-/m1/s1
• InChIKey: YXYCLRDQNZHQKU-CXAGYDPISA-N
• XLogP: 5.32
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?

The IUPAC name of (2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (CID 41080940) is (2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.

What is the SMILES notation for (2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?

The canonical SMILES for (2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of (2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?

The InChIKey is YXYCLRDQNZHQKU-CXAGYDPISA-N. The full InChI is InChI=1S/C22H20F3N3OS/c1-13(19(29)26-17-12-6-8-14-7-2-3-9-15(14)17)30-20-16-10-4-5-11-18(16)27-21(28-20)22(23,24)25/h2-5,7,9-11,13,17H,6,8,12H2,1H3,(H,26,29)/t13-,17-/m1/s1.

What are the key properties of (2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?

(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide has a molecular weight of 431.48 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 41080940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).