5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide

C23H25Cl2N3O3 — CID 4587542

IUPAC5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NCC2CCCO2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H25Cl2N3O3/c24-16-10-15(11-17(25)12-16)22(29)27-18-5-6-21(28-7-1-2-8-28)20(13-18)23(30)26-14-19-4-3-9-31-19/h5-6,10-13,19H,1-4,7-9,14H2,(H,26,30)(H,27,29)
InChIKeyKBGLFCMKZQKOMC-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.75
Rot. Bonds6

About 5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide

5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 4587542) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is 5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID4587542
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NCC2CCCO2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H25Cl2N3O3/c24-16-10-15(11-17(25)12-16)22(29)27-18-5-6-21(28-7-1-2-8-28)20(13-18)23(30)26-14-19-4-3-9-31-19/h5-6,10-13,19H,1-4,7-9,14H2,(H,26,30)(H,27,29)
InChIKeyKBGLFCMKZQKOMC-UHFFFAOYSA-N
XLogP4.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5178487
5-[(2,4-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5109469
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5228862
5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5199981
N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
CID 3994766
5-(butanoylamino)-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5152082
5-(3,3-dimethylbutanoylamino)-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5011240
N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3926906
5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 3889646
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3689843

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide (CID 4587542) is 5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(N2CCCC2)c(C(=O)NCC2CCCO2)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is KBGLFCMKZQKOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c24-16-10-15(11-17(25)12-16)22(29)27-18-5-6-21(28-7-1-2-8-28)20(13-18)23(30)26-14-19-4-3-9-31-19/h5-6,10-13,19H,1-4,7-9,14H2,(H,26,30)(H,27,29).
What are the key properties of 5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 462.38 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 4587542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).