(2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide

C23H27Cl2N3O2 — CID 52908800

IUPAC(2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)N(C)C)cc1
InChIInChI=1S/C23H27Cl2N3O2/c1-15-6-8-16(9-7-15)21(27(2)3)14-26-22(29)20-5-4-12-28(20)23(30)18-13-17(24)10-11-19(18)25/h6-11,13,20-21H,4-5,12,14H2,1-3H3,(H,26,29)/t20-,21+/m0/s1
InChIKeyHDAKQDGLQOSIOB-LEWJYISDSA-N
MW448.39 g/mol
LogP4.33
Rot. Bonds6

About (2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 52908800) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is (2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID52908800
Molecular FormulaC23H27Cl2N3O2
Molecular Weight448.39 g/mol
Exact Mass447.15
IUPAC Name(2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)N(C)C)cc1
InChIInChI=1S/C23H27Cl2N3O2/c1-15-6-8-16(9-7-15)21(27(2)3)14-26-22(29)20-5-4-12-28(20)23(30)18-13-17(24)10-11-19(18)25/h6-11,13,20-21H,4-5,12,14H2,1-3H3,(H,26,29)/t20-,21+/m0/s1
InChIKeyHDAKQDGLQOSIOB-LEWJYISDSA-N
XLogP4.33
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorobenzoyl)-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55605567
(2R)-1-(2,5-dichlorobenzoyl)-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide
CID 95611412
propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate
CID 97018653
2-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 119171180
1-(2,5-dichlorobenzoyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]pyrrolidine-2-carboxamide
CID 55618324
1-(2,5-dichlorobenzoyl)-N-[1-[4-(propanoylamino)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 55655996
N-[(2S)-1-aminopropan-2-yl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120507098
(2R)-1-(2,5-dichlorobenzoyl)-N'-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2-carbohydrazide
CID 51938469
1-(2,5-dichlorobenzoyl)-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55607440
1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 60589598
1-(2,5-dichlorobenzoyl)-N-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 55721754
N-(2-amino-2-methylpropyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119627222

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 52908800) is (2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide is Cc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)N(C)C)cc1.
What is the InChIKey of (2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is HDAKQDGLQOSIOB-LEWJYISDSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2/c1-15-6-8-16(9-7-15)21(27(2)3)14-26-22(29)20-5-4-12-28(20)23(30)18-13-17(24)10-11-19(18)25/h6-11,13,20-21H,4-5,12,14H2,1-3H3,(H,26,29)/t20-,21+/m0/s1.
What are the key properties of (2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 448.39 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 52908800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).