5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide

C25H23Cl2FN4O2 — CID 1065628

IUPAC5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C25H23Cl2FN4O2/c26-20-4-3-5-21(23(20)27)31-25(34)30-18-10-11-22(32-12-1-2-13-32)19(14-18)24(33)29-15-16-6-8-17(28)9-7-16/h3-11,14H,1-2,12-13,15H2,(H,29,33)(H2,30,31,34)
InChIKeyFCNSUPRYDHNOKL-UHFFFAOYSA-N
MW501.39 g/mol
LogP6.31
Rot. Bonds6

About 5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide

5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 1065628) has the molecular formula C25H23Cl2FN4O2 and a molecular weight of 501.39 g/mol. Its IUPAC name is 5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
PubChem CID1065628
Molecular FormulaC25H23Cl2FN4O2
Molecular Weight501.39 g/mol
Exact Mass500.12
IUPAC Name5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C25H23Cl2FN4O2/c26-20-4-3-5-21(23(20)27)31-25(34)30-18-10-11-22(32-12-1-2-13-32)19(14-18)24(33)29-15-16-6-8-17(28)9-7-16/h3-11,14H,1-2,12-13,15H2,(H,29,33)(H2,30,31,34)
InChIKeyFCNSUPRYDHNOKL-UHFFFAOYSA-N
XLogP6.31
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-[(2,3-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 42661807
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065648
5-[(2,3-dichlorophenyl)carbamoylamino]-2-piperidin-1-yl-N-propylbenzamide
CID 4002213
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065631
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1063571
2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 50783204
2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide
CID 3978698
N-benzyl-5-[(2-methoxyphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066972
5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1063548
N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054766
4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide
CID 42660746

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide (CID 1065628) is 5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is FCNSUPRYDHNOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O2/c26-20-4-3-5-21(23(20)27)31-25(34)30-18-10-11-22(32-12-1-2-13-32)19(14-18)24(33)29-15-16-6-8-17(28)9-7-16/h3-11,14H,1-2,12-13,15H2,(H,29,33)(H2,30,31,34).
What are the key properties of 5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 501.39 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1065628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).