4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide

C25H30FN7O — CID 139801456

IUPAC4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide
SMILESNc1ccc(C(=O)N(CCN2CCN(c3ccc(F)cc3)CC2)c2nnc3n2CCCC3)cc1
InChIInChI=1S/C25H30FN7O/c26-20-6-10-22(11-7-20)31-16-13-30(14-17-31)15-18-33(24(34)19-4-8-21(27)9-5-19)25-29-28-23-3-1-2-12-32(23)25/h4-11H,1-3,12-18,27H2
InChIKeyVROYLSAFOUARIA-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.80
Rot. Bonds6

About 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide

4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide (PubChem CID 139801456) has the molecular formula C25H30FN7O and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide
PubChem CID139801456
Molecular FormulaC25H30FN7O
Molecular Weight463.56 g/mol
Exact Mass463.25
IUPAC Name4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide
SMILESNc1ccc(C(=O)N(CCN2CCN(c3ccc(F)cc3)CC2)c2nnc3n2CCCC3)cc1
InChIInChI=1S/C25H30FN7O/c26-20-6-10-22(11-7-20)31-16-13-30(14-17-31)15-18-33(24(34)19-4-8-21(27)9-5-19)25-29-28-23-3-1-2-12-32(23)25/h4-11H,1-3,12-18,27H2
InChIKeyVROYLSAFOUARIA-UHFFFAOYSA-N
XLogP2.80
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801400
4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801442
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide
CID 139801631
4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801458
2-(4-aminophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 119902192
4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801670
4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801450
4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801679
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874
4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801446
[4-(4-aminophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 9161600
4-amino-N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide
CID 19690012

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide?
The IUPAC name of 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide (CID 139801456) is 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide.
What is the SMILES notation for 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide?
The canonical SMILES for 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide is Nc1ccc(C(=O)N(CCN2CCN(c3ccc(F)cc3)CC2)c2nnc3n2CCCC3)cc1.
What is the InChIKey of 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide?
The InChIKey is VROYLSAFOUARIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O/c26-20-6-10-22(11-7-20)31-16-13-30(14-17-31)15-18-33(24(34)19-4-8-21(27)9-5-19)25-29-28-23-3-1-2-12-32(23)25/h4-11H,1-3,12-18,27H2.
What are the key properties of 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide?
4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide has a molecular weight of 463.56 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide is sourced from PubChem (CID 139801456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).