N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide

C25H27FN6O — CID 42864653

IUPACN,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc3ccccc3c3nnc(-c4ccc(F)cc4)n23)C1
InChIInChI=1S/C25H27FN6O/c1-3-30(4-2)24(33)18-8-7-15-31(16-18)25-27-21-10-6-5-9-20(21)23-29-28-22(32(23)25)17-11-13-19(26)14-12-17/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3
InChIKeyWGPAMIGHUIOTMP-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.17
Rot. Bonds5

About N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide

N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide (PubChem CID 42864653) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide
PubChem CID42864653
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC NameN,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc3ccccc3c3nnc(-c4ccc(F)cc4)n23)C1
InChIInChI=1S/C25H27FN6O/c1-3-30(4-2)24(33)18-8-7-15-31(16-18)25-27-21-10-6-5-9-20(21)23-29-28-22(32(23)25)17-11-13-19(26)14-12-17/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3
InChIKeyWGPAMIGHUIOTMP-UHFFFAOYSA-N
XLogP4.17
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[3-(4-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
CID 92992870
(3R)-1-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N,N-diethylpiperidine-3-carboxamide
CID 92992838
ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 46044954
ethyl (3R)-1-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 93329261
3-phenyl-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46044977
2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one
CID 46064111
2-methyl-1-[(2R)-2-methyl-4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
CID 92994057
(4-fluorophenyl)-[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993904
cyclobutyl-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993909
[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
5-(1,4-diazepan-1-yl)-3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 42852312
(2-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42852363

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide (CID 42864653) is N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nc3ccccc3c3nnc(-c4ccc(F)cc4)n23)C1.
What is the InChIKey of N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide?
The InChIKey is WGPAMIGHUIOTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-3-30(4-2)24(33)18-8-7-15-31(16-18)25-27-21-10-6-5-9-20(21)23-29-28-22(32(23)25)17-11-13-19(26)14-12-17/h5-6,9-14,18H,3-4,7-8,15-16H2,1-2H3.
What are the key properties of N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide?
N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxamide is sourced from PubChem (CID 42864653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).