3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide

C24H27F2N5O2 — CID 74599107

IUPAC3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCC(NC(=O)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1)c1ccc(F)cc1
InChIInChI=1S/C24H27F2N5O2/c1-13(14-5-8-17(25)9-6-14)27-23(32)16-7-10-19-20(12-16)31-22(28-24(19)33)21(29-30-31)15-3-2-4-18(26)11-15/h2-6,8-9,11,13,16,19-22,29-30H,7,10,12H2,1H3,(H,27,32)(H,28,33)
InChIKeyNTAUYPJMRKATMX-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.45
Rot. Bonds4

About 3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide

3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 74599107) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID74599107
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCC(NC(=O)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1)c1ccc(F)cc1
InChIInChI=1S/C24H27F2N5O2/c1-13(14-5-8-17(25)9-6-14)27-23(32)16-7-10-19-20(12-16)31-22(28-24(19)33)21(29-30-31)15-3-2-4-18(26)11-15/h2-6,8-9,11,13,16,19-22,29-30H,7,10,12H2,1H3,(H,27,32)(H,28,33)
InChIKeyNTAUYPJMRKATMX-UHFFFAOYSA-N
XLogP2.45
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 74599107) is 3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is CC(NC(=O)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1)c1ccc(F)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is NTAUYPJMRKATMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-13(14-5-8-17(25)9-6-14)27-23(32)16-7-10-19-20(12-16)31-22(28-24(19)33)21(29-30-31)15-3-2-4-18(26)11-15/h2-6,8-9,11,13,16,19-22,29-30H,7,10,12H2,1H3,(H,27,32)(H,28,33).
What are the key properties of 3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 74599107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).