N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide

C28H31F3N4O3 — CID 164514368

About N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide

N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 164514368) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide
• PubChem CID: 164514368
• Molecular Formula: C28H31F3N4O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide
• SMILES: CCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)ccnc2C)cc1)C1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C28H31F3N4O3/c1-4-23-22(15-38-35-23)26(36)34-25(19-5-9-20(10-6-19)28(29,30)31)27(37)33-21-11-7-18(8-12-21)24-16(2)13-14-32-17(24)3/h7-8,11-15,19-20,25H,4-6,9-10H2,1-3H3,(H,33,37)(H,34,36)/t19?,20?,25-/m0/s1
• InChIKey: QBHMJJLWKLKLFD-FGJIOPLASA-N
• XLogP: 6.02
• TPSA: 97.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide (CID 164514368) is N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide is CCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)ccnc2C)cc1)C1CCC(C(F)(F)F)CC1.

What is the InChIKey of N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide?

The InChIKey is QBHMJJLWKLKLFD-FGJIOPLASA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-4-23-22(15-38-35-23)26(36)34-25(19-5-9-20(10-6-19)28(29,30)31)27(37)33-21-11-7-18(8-12-21)24-16(2)13-14-32-17(24)3/h7-8,11-15,19-20,25H,4-6,9-10H2,1-3H3,(H,33,37)(H,34,36)/t19?,20?,25-/m0/s1.

What are the key properties of N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide?

N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164514368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).