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

C29H33ClF5N3O3 — CID 90324146

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

N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 90324146) has the molecular formula C29H33ClF5N3O3 and a molecular weight of 602.04 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• PubChem CID: 90324146
• Molecular Formula: C29H33ClF5N3O3
• Molecular Weight: 602.04 g/mol
• Exact Mass: 601.21
• IUPAC Name: N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• SMILES: CN(C(=O)C(C)(C)c1cc(C(C)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H33ClF5N3O3/c1-27(2,19-13-20(28(3,31)32)15-21(14-19)29(33,34)35)25(39)36(4)24-17-38(26(40)37-9-11-41-12-10-37)16-23(24)18-5-7-22(30)8-6-18/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
• InChIKey: QKYXBFBJIZMCNJ-BJKOFHAPSA-N
• XLogP: 6.13
• TPSA: 53.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.04
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 90324146) is N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

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

The canonical SMILES for N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(C)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The InChIKey is QKYXBFBJIZMCNJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H33ClF5N3O3/c1-27(2,19-13-20(28(3,31)32)15-21(14-19)29(33,34)35)25(39)36(4)24-17-38(26(40)37-9-11-41-12-10-37)16-23(24)18-5-7-22(30)8-6-18/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1.

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

N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 602.04 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-(4-chlorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 90324146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).