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

C23H25F2N5O2 — CID 75118269

IUPAC3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCC2C(=O)NC3C(c4ccc(F)cc4)NNN3C2C1
InChIInChI=1S/C23H25F2N5O2/c24-16-6-1-13(2-7-16)12-26-22(31)15-5-10-18-19(11-15)30-21(27-23(18)32)20(28-29-30)14-3-8-17(25)9-4-14/h1-4,6-9,15,18-21,28-29H,5,10-12H2,(H,26,31)(H,27,32)
InChIKeyNIXQGLBQZNRBTN-UHFFFAOYSA-N
MW441.48 g/mol
LogP1.89
Rot. Bonds4

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

3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 75118269) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-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-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID75118269
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCC2C(=O)NC3C(c4ccc(F)cc4)NNN3C2C1
InChIInChI=1S/C23H25F2N5O2/c24-16-6-1-13(2-7-16)12-26-22(31)15-5-10-18-19(11-15)30-21(27-23(18)32)20(28-29-30)14-3-8-17(25)9-4-14/h1-4,6-9,15,18-21,28-29H,5,10-12H2,(H,26,31)(H,27,32)
InChIKeyNIXQGLBQZNRBTN-UHFFFAOYSA-N
XLogP1.89
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-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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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 75118739
3-(3-fluorophenyl)-5-oxo-N-(3-propan-2-yloxypropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 74599103
3-amino-N-[(4-fluorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119675799
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 73218413
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
N-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexane-1-carboxamide
CID 115151196
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
3-amino-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 55146737
4-ethyl-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 123258530
N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 127263481

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-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-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 75118269) is 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-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-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-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-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is O=C(NCc1ccc(F)cc1)C1CCC2C(=O)NC3C(c4ccc(F)cc4)NNN3C2C1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is NIXQGLBQZNRBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c24-16-6-1-13(2-7-16)12-26-22(31)15-5-10-18-19(11-15)30-21(27-23(18)32)20(28-29-30)14-3-8-17(25)9-4-14/h1-4,6-9,15,18-21,28-29H,5,10-12H2,(H,26,31)(H,27,32).
What are the key properties of 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-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 441.48 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-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 75118269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).