2-(3-chloro-5-methylphenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

C27H33ClFN3O3 — CID 90324176

About 2-(3-chloro-5-methylphenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

2-(3-chloro-5-methylphenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 90324176) has the molecular formula C27H33ClFN3O3 and a molecular weight of 502.03 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-(3-chloro-5-methylphenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
• PubChem CID: 90324176
• Molecular Formula: C27H33ClFN3O3
• Molecular Weight: 502.03 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-(3-chloro-5-methylphenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(Cl)cc(C(C)(C)C(=O)N(C)[C@@H]2CN(C(=O)N3CCOCC3)C[C@H]2c2ccc(F)cc2)c1
• InChI: InChI=1S/C27H33ClFN3O3/c1-18-13-20(15-21(28)14-18)27(2,3)25(33)30(4)24-17-32(26(34)31-9-11-35-12-10-31)16-23(24)19-5-7-22(29)8-6-19/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
• InChIKey: WZCRXCJCXWGDBJ-BJKOFHAPSA-N
• XLogP: 4.44
• TPSA: 53.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.03
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-(3-chloro-5-methylphenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 90324176) is 2-(3-chloro-5-methylphenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

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

The canonical SMILES for 2-(3-chloro-5-methylphenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is Cc1cc(Cl)cc(C(C)(C)C(=O)N(C)[C@@H]2CN(C(=O)N3CCOCC3)C[C@H]2c2ccc(F)cc2)c1.

What is the InChIKey of 2-(3-chloro-5-methylphenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?

The InChIKey is WZCRXCJCXWGDBJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H33ClFN3O3/c1-18-13-20(15-21(28)14-18)27(2,3)25(33)30(4)24-17-32(26(34)31-9-11-35-12-10-31)16-23(24)19-5-7-22(29)8-6-19/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1.

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

2-(3-chloro-5-methylphenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 502.03 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-5-methylphenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 90324176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).