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

C26H30Cl2FN3O3 — CID 68718594

IUPAC2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@]1(C(=O)N2CCOCC2)CNC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H30Cl2FN3O3/c1-25(2,18-12-19(27)14-20(28)13-18)23(33)31(3)26(24(34)32-8-10-35-11-9-32)16-30-15-22(26)17-4-6-21(29)7-5-17/h4-7,12-14,22,30H,8-11,15-16H2,1-3H3/t22-,26+/m0/s1
InChIKeyIZNWKQWSRRVAGL-BKMJKUGQSA-N
MW522.45 g/mol
LogP3.85
Rot. Bonds5

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

2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 68718594) has the molecular formula C26H30Cl2FN3O3 and a molecular weight of 522.45 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
PubChem CID68718594
Molecular FormulaC26H30Cl2FN3O3
Molecular Weight522.45 g/mol
Exact Mass521.16
IUPAC Name2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@]1(C(=O)N2CCOCC2)CNC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H30Cl2FN3O3/c1-25(2,18-12-19(27)14-20(28)13-18)23(33)31(3)26(24(34)32-8-10-35-11-9-32)16-30-15-22(26)17-4-6-21(29)7-5-17/h4-7,12-14,22,30H,8-11,15-16H2,1-3H3/t22-,26+/m0/s1
InChIKeyIZNWKQWSRRVAGL-BKMJKUGQSA-N
XLogP3.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 68718594) is 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@]1(C(=O)N2CCOCC2)CNC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is IZNWKQWSRRVAGL-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H30Cl2FN3O3/c1-25(2,18-12-19(27)14-20(28)13-18)23(33)31(3)26(24(34)32-8-10-35-11-9-32)16-30-15-22(26)17-4-6-21(29)7-5-17/h4-7,12-14,22,30H,8-11,15-16H2,1-3H3/t22-,26+/m0/s1.
What are the key properties of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 522.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-3-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 68718594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).