N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide

C21H19ClFN5O — CID 135970602

IUPACN-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2n(n1)C(c1c(F)cccc1Cl)C=C(c1ccccc1)N2
InChIInChI=1S/C21H19ClFN5O/c1-2-7-18(29)25-20-26-21-24-16(13-8-4-3-5-9-13)12-17(28(21)27-20)19-14(22)10-6-11-15(19)23/h3-6,8-12,17H,2,7H2,1H3,(H2,24,25,26,27,29)
InChIKeyDABMCLDTUNJQLK-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.87
Rot. Bonds5

About N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide

N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide (PubChem CID 135970602) has the molecular formula C21H19ClFN5O and a molecular weight of 411.87 g/mol. Its IUPAC name is N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide.

Molecular Properties

Compound NameN-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
PubChem CID135970602
Molecular FormulaC21H19ClFN5O
Molecular Weight411.87 g/mol
Exact Mass411.13
IUPAC NameN-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2n(n1)C(c1c(F)cccc1Cl)C=C(c1ccccc1)N2
InChIInChI=1S/C21H19ClFN5O/c1-2-7-18(29)25-20-26-21-24-16(13-8-4-3-5-9-13)12-17(28(21)27-20)19-14(22)10-6-11-15(19)23/h3-6,8-12,17H,2,7H2,1H3,(H2,24,25,26,27,29)
InChIKeyDABMCLDTUNJQLK-UHFFFAOYSA-N
XLogP4.87
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
CID 136722188
N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 135970599
N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
CID 136899147
N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide
CID 5133749
N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 135970633
N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 135970614
N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride
CID 146052394
N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
CID 135970527
N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 135970559
N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 136722211
N-[(7S)-7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 136722181
N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 135970626

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
The IUPAC name of N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide (CID 135970602) is N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide.
What is the SMILES notation for N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
The canonical SMILES for N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide is CCCC(=O)Nc1nc2n(n1)C(c1c(F)cccc1Cl)C=C(c1ccccc1)N2.
What is the InChIKey of N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
The InChIKey is DABMCLDTUNJQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O/c1-2-7-18(29)25-20-26-21-24-16(13-8-4-3-5-9-13)12-17(28(21)27-20)19-14(22)10-6-11-15(19)23/h3-6,8-12,17H,2,7H2,1H3,(H2,24,25,26,27,29).
What are the key properties of N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide has a molecular weight of 411.87 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide is sourced from PubChem (CID 135970602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).