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

C26H30Cl2FN3O3 — CID 25057543

IUPAC2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H30Cl2FN3O3/c1-26(2,18-12-19(27)14-20(28)13-18)24(33)30(3)23-16-32(25(34)31-8-10-35-11-9-31)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23H,8-11,15-16H2,1-3H3/t22-,23+/m0/s1
InChIKeyWHXAOMYVJBYOHC-XZOQPEGZSA-N
MW522.45 g/mol
LogP4.79
Rot. Bonds4

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

2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 25057543) 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)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
PubChem CID25057543
Molecular FormulaC26H30Cl2FN3O3
Molecular Weight522.45 g/mol
Exact Mass521.16
IUPAC Name2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H30Cl2FN3O3/c1-26(2,18-12-19(27)14-20(28)13-18)24(33)30(3)23-16-32(25(34)31-8-10-35-11-9-31)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23H,8-11,15-16H2,1-3H3/t22-,23+/m0/s1
InChIKeyWHXAOMYVJBYOHC-XZOQPEGZSA-N
XLogP4.79
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 25057543) is 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(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)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is WHXAOMYVJBYOHC-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H30Cl2FN3O3/c1-26(2,18-12-19(27)14-20(28)13-18)24(33)30(3)23-16-32(25(34)31-8-10-35-11-9-31)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23H,8-11,15-16H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 522.45 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 25057543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).