2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

C29H28F7N3O2 — CID 71453994

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 71453994) has the molecular formula C29H28F7N3O2 and a molecular weight of 583.55 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 71453994
• Molecular Formula: C29H28F7N3O2
• Molecular Weight: 583.55 g/mol
• Exact Mass: 583.21
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H28F7N3O2/c1-16-9-20(30)5-6-22(16)23-13-25(39-8-7-21(40)15-39)37-14-24(23)38(4)26(41)27(2,3)17-10-18(28(31,32)33)12-19(11-17)29(34,35)36/h5-6,9-14,21,40H,7-8,15H2,1-4H3/t21-/m0/s1
• InChIKey: HCGIROBRNBTDFG-NRFANRHFSA-N
• XLogP: 6.75
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.55
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 71453994) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is HCGIROBRNBTDFG-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28F7N3O2/c1-16-9-20(30)5-6-22(16)23-13-25(39-8-7-21(40)15-39)37-14-24(23)38(4)26(41)27(2,3)17-10-18(28(31,32)33)12-19(11-17)29(34,35)36/h5-6,9-14,21,40H,7-8,15H2,1-4H3/t21-/m0/s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 583.55 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 71453994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).