(2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide

C23H25F3N2O2 — CID 98730563

About (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide

(2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 98730563) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide
• PubChem CID: 98730563
• Molecular Formula: C23H25F3N2O2
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.19
• IUPAC Name: (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide
• SMILES: CC[C@H](C)NC(=O)[C@H]1C[C@@H](C)N(C(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21
• InChI: InChI=1S/C23H25F3N2O2/c1-4-14(2)27-21(29)19-13-15(3)28(20-8-6-5-7-18(19)20)22(30)16-9-11-17(12-10-16)23(24,25)26/h5-12,14-15,19H,4,13H2,1-3H3,(H,27,29)/t14-,15+,19-/m0/s1
• InChIKey: TYEYNTNWDGGWTD-KHYOSLBOSA-N
• XLogP: 5.14
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide?

The IUPAC name of (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide (CID 98730563) is (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide.

What is the SMILES notation for (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide?

The canonical SMILES for (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide is CC[C@H](C)NC(=O)[C@H]1C[C@@H](C)N(C(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21.

What is the InChIKey of (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide?

The InChIKey is TYEYNTNWDGGWTD-KHYOSLBOSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c1-4-14(2)27-21(29)19-13-15(3)28(20-8-6-5-7-18(19)20)22(30)16-9-11-17(12-10-16)23(24,25)26/h5-12,14-15,19H,4,13H2,1-3H3,(H,27,29)/t14-,15+,19-/m0/s1.

What are the key properties of (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide?

(2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 98730563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).