2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide

C27H33Cl2N3O3 — CID 59840075

IUPAC2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide
SMILESCc1ccccc1[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1N(C)C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H33Cl2N3O3/c1-18-7-5-6-8-22(18)23-16-32(26(34)31-9-11-35-12-10-31)17-24(23)30(4)25(33)27(2,3)19-13-20(28)15-21(29)14-19/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
InChIKeyYDWNUODLMGQPLN-BJKOFHAPSA-N
MW518.49 g/mol
LogP4.96
Rot. Bonds4

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

2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide (PubChem CID 59840075) has the molecular formula C27H33Cl2N3O3 and a molecular weight of 518.49 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide
PubChem CID59840075
Molecular FormulaC27H33Cl2N3O3
Molecular Weight518.49 g/mol
Exact Mass517.19
IUPAC Name2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide
SMILESCc1ccccc1[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1N(C)C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H33Cl2N3O3/c1-18-7-5-6-8-22(18)23-16-32(26(34)31-9-11-35-12-10-31)17-24(23)30(4)25(33)27(2,3)19-13-20(28)15-21(29)14-19/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
InChIKeyYDWNUODLMGQPLN-BJKOFHAPSA-N
XLogP4.96
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 54.96
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,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of 2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide (CID 59840075) is 2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for 2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide is Cc1ccccc1[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1N(C)C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide?
The InChIKey is YDWNUODLMGQPLN-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H33Cl2N3O3/c1-18-7-5-6-8-22(18)23-16-32(26(34)31-9-11-35-12-10-31)17-24(23)30(4)25(33)27(2,3)19-13-20(28)15-21(29)14-19/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1.
What are the key properties of 2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide?
2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide has a molecular weight of 518.49 g/mol, XLogP of 4.96, 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,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 59840075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).