5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide

C24H23ClFN5O2 — CID 42756386

IUPAC5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C24H23ClFN5O2/c25-20-13-18(5-7-21(20)26)30-24(33)29-17-6-8-22(31-10-1-2-11-31)19(12-17)23(32)28-15-16-4-3-9-27-14-16/h3-9,12-14H,1-2,10-11,15H2,(H,28,32)(H2,29,30,33)
InChIKeyFTLLNVLQDJWZOI-UHFFFAOYSA-N
MW467.93 g/mol
LogP5.05
Rot. Bonds6

About 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide

5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 42756386) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID42756386
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC Name5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C24H23ClFN5O2/c25-20-13-18(5-7-21(20)26)30-24(33)29-17-6-8-22(31-10-1-2-11-31)19(12-17)23(32)28-15-16-4-3-9-27-14-16/h3-9,12-14H,1-2,10-11,15H2,(H,28,32)(H2,29,30,33)
InChIKeyFTLLNVLQDJWZOI-UHFFFAOYSA-N
XLogP5.05
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 55.05
H-Bond Donors ≤ 53
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-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065648
5-[(3,5-dichlorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055057
5-[(2-fluorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055044
N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 1065660
5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 42756268
5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1065226
5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756056
2-piperidin-1-yl-N-(pyridin-3-ylmethyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42755646
5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3565493
4-N-(3-chloro-4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047685
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3260050
5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 1054478

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide (CID 42756386) is 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is FTLLNVLQDJWZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c25-20-13-18(5-7-21(20)26)30-24(33)29-17-6-8-22(31-10-1-2-11-31)19(12-17)23(32)28-15-16-4-3-9-27-14-16/h3-9,12-14H,1-2,10-11,15H2,(H,28,32)(H2,29,30,33).
What are the key properties of 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 467.93 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 42756386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).