2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

C29H32F7N3O3 — CID 25057813

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 25057813) has the molecular formula C29H32F7N3O3 and a molecular weight of 603.58 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
• PubChem CID: 25057813
• Molecular Formula: C29H32F7N3O3
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.23
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H32F7N3O3/c1-17-11-21(30)5-6-22(17)23-15-39(26(41)38-7-9-42-10-8-38)16-24(23)37(4)25(40)27(2,3)18-12-19(28(31,32)33)14-20(13-18)29(34,35)36/h5-6,11-14,23-24H,7-10,15-16H2,1-4H3/t23-,24+/m0/s1
• InChIKey: OYNONASYXQRMCC-BJKOFHAPSA-N
• XLogP: 5.83
• TPSA: 53.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 25057813) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1N(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-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?

The InChIKey is OYNONASYXQRMCC-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H32F7N3O3/c1-17-11-21(30)5-6-22(17)23-15-39(26(41)38-7-9-42-10-8-38)16-24(23)37(4)25(40)27(2,3)18-12-19(28(31,32)33)14-20(13-18)29(34,35)36/h5-6,11-14,23-24H,7-10,15-16H2,1-4H3/t23-,24+/m0/s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 603.58 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-fluoro-2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 25057813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).