N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide

C25H24F3N5O2 — CID 1065660

IUPACN-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H24F3N5O2/c26-25(27,28)20-7-1-2-8-21(20)32-24(35)31-18-9-10-22(33-12-3-4-13-33)19(14-18)23(34)30-16-17-6-5-11-29-15-17/h1-2,5-11,14-15H,3-4,12-13,16H2,(H,30,34)(H2,31,32,35)
InChIKeyJCHZOQHDKZKOPK-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.27
Rot. Bonds6

About N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide

N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 1065660) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID1065660
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC NameN-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H24F3N5O2/c26-25(27,28)20-7-1-2-8-21(20)32-24(35)31-18-9-10-22(33-12-3-4-13-33)19(14-18)23(34)30-16-17-6-5-11-29-15-17/h1-2,5-11,14-15H,3-4,12-13,16H2,(H,30,34)(H2,31,32,35)
InChIKeyJCHZOQHDKZKOPK-UHFFFAOYSA-N
XLogP5.27
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.27
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-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1065226
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756386
2-piperidin-1-yl-N-(pyridin-3-ylmethyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42755646
5-[(2-fluorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055044
5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756056
5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 42756268
5-[(3,5-dichlorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055057
5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3565493
2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42663025
5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 1054478
5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 7213668
N-benzyl-5-[(2,3-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 42661807

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 1065660) is N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide is O=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2cccnc2)c1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is JCHZOQHDKZKOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c26-25(27,28)20-7-1-2-8-21(20)32-24(35)31-18-9-10-22(33-12-3-4-13-33)19(14-18)23(34)30-16-17-6-5-11-29-15-17/h1-2,5-11,14-15H,3-4,12-13,16H2,(H,30,34)(H2,31,32,35).
What are the key properties of N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 483.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 1065660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).