2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate

C22H16F3N3O2 — CID 15890328

IUPAC2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1NCCOC(=O)c1ccccc1
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)18-13-19(15-7-3-1-4-8-15)28-20(17(18)14-26)27-11-12-30-21(29)16-9-5-2-6-10-16/h1-10,13H,11-12H2,(H,27,28)
InChIKeyMFZGUYMISLFFJH-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.91
Rot. Bonds6

About 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate

2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate (PubChem CID 15890328) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate.

Molecular Properties

Compound Name2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate
PubChem CID15890328
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Name2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1NCCOC(=O)c1ccccc1
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)18-13-19(15-7-3-1-4-8-15)28-20(17(18)14-26)27-11-12-30-21(29)16-9-5-2-6-10-16/h1-10,13H,11-12H2,(H,27,28)
InChIKeyMFZGUYMISLFFJH-UHFFFAOYSA-N
XLogP4.91
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate with MolForge

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Related Compounds

2-Methyl-benzoic acid 2-(3-cyano-5,7-dimethyl-quinolin-2-ylamino)-ethyl ester
CID 3224085
Ethyl 6-(butylamino)-5-cyano-2-phenylnicotinate
CID 3393240
Ethyl 5-cyano-2-phenyl-6-(propylamino)nicotinate
CID 3644194
Ethyl 6-(allylamino)-5-cyano-2-phenylnicotinate
CID 3841301
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411050
Ethyl 5-cyano-2-methyl-6-[(phenylmethyl)amino]-3-pyridinecarboxylate
CID 663782
Ethyl 4-((3-cyano-4,6-dimethylpyridin-2-yl)amino)benzoate
CID 892134
Ethyl 5-cyano-6-morpholino-2-phenylnicotinate
CID 1489439
Ethyl 4-(4-fluorophenyl)-2-morpholin-4-yl-6-phenylpyridine-3-carboxylate
CID 25110783
4-(6-Dimethylamino-4-trifluoromethyl-pyridin-2-yl)-benzoic acid methyl ester
CID 56604588
ethyl 6-(4-fluoroanilino)-5-[(E)-2-phenylethenyl]pyridine-2-carboxylate
CID 15652751
Ethyl 4-(4-fluorophenyl)-6-[2-(4-fluorophenyl)ethylamino]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 139205472

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate?
The IUPAC name of 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate (CID 15890328) is 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate.
What is the SMILES notation for 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate?
The canonical SMILES for 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1NCCOC(=O)c1ccccc1.
What is the InChIKey of 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate?
The InChIKey is MFZGUYMISLFFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c23-22(24,25)18-13-19(15-7-3-1-4-8-15)28-20(17(18)14-26)27-11-12-30-21(29)16-9-5-2-6-10-16/h1-10,13H,11-12H2,(H,27,28).
What are the key properties of 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate?
2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate has a molecular weight of 411.38 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl benzoate is sourced from PubChem (CID 15890328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).