N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide

C25H27ClFN5O3 — CID 75546273

IUPACN-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1NC2N(Cc3ccc(F)cc3)C(=O)C3CCCCC3N2C1=O
InChIInChI=1S/C25H27ClFN5O3/c1-15-6-9-17(26)12-20(15)28-22(33)14-31-25(35)32-21-5-3-2-4-19(21)23(34)30(24(32)29-31)13-16-7-10-18(27)11-8-16/h6-12,19,21,24,29H,2-5,13-14H2,1H3,(H,28,33)
InChIKeyFJOGDIBDDNUBLF-UHFFFAOYSA-N
MW499.97 g/mol
LogP3.85
Rot. Bonds5

About N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide

N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide (PubChem CID 75546273) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
PubChem CID75546273
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1NC2N(Cc3ccc(F)cc3)C(=O)C3CCCCC3N2C1=O
InChIInChI=1S/C25H27ClFN5O3/c1-15-6-9-17(26)12-20(15)28-22(33)14-31-25(35)32-21-5-3-2-4-19(21)23(34)30(24(32)29-31)13-16-7-10-18(27)11-8-16/h6-12,19,21,24,29H,2-5,13-14H2,1H3,(H,28,33)
InChIKeyFJOGDIBDDNUBLF-UHFFFAOYSA-N
XLogP3.85
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide with MolForge

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Related Compounds

N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 75546499
2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 75546391
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
N-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)acetamide
CID 808427
N-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43921606
2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide
CID 75546443
4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 75974163
N-(5-chloro-2-methylphenyl)-2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800369
N-butan-2-yl-3-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 75271690
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2386377
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46618072
N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]acetamide
CID 53490490

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide (CID 75546273) is N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide is Cc1ccc(Cl)cc1NC(=O)CN1NC2N(Cc3ccc(F)cc3)C(=O)C3CCCCC3N2C1=O.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
The InChIKey is FJOGDIBDDNUBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-15-6-9-17(26)12-20(15)28-22(33)14-31-25(35)32-21-5-3-2-4-19(21)23(34)30(24(32)29-31)13-16-7-10-18(27)11-8-16/h6-12,19,21,24,29H,2-5,13-14H2,1H3,(H,28,33).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide has a molecular weight of 499.97 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide is sourced from PubChem (CID 75546273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).