N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride

C29H35ClFN3O — CID 155532475

IUPACN-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(F)cc1.Cl
InChIInChI=1S/C29H34FN3O.ClH/c1-2-18-33(21-25-20-27(25)22-12-14-26(30)15-13-22)19-6-5-17-32-29(34)24-10-8-23(9-11-24)28-7-3-4-16-31-28;/h3-4,7-16,25,27H,2,5-6,17-21H2,1H3,(H,32,34);1H
InChIKeyUPSLMFYEFVDMCK-UHFFFAOYSA-N
MW496.07 g/mol
LogP6.34
Rot. Bonds12

About N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride

N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride (PubChem CID 155532475) has the molecular formula C29H35ClFN3O and a molecular weight of 496.07 g/mol. Its IUPAC name is N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
PubChem CID155532475
Molecular FormulaC29H35ClFN3O
Molecular Weight496.07 g/mol
Exact Mass495.25
IUPAC NameN-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(F)cc1.Cl
InChIInChI=1S/C29H34FN3O.ClH/c1-2-18-33(21-25-20-27(25)22-12-14-26(30)15-13-22)19-6-5-17-32-29(34)24-10-8-23(9-11-24)28-7-3-4-16-31-28;/h3-4,7-16,25,27H,2,5-6,17-21H2,1H3,(H,32,34);1H
InChIKeyUPSLMFYEFVDMCK-UHFFFAOYSA-N
XLogP6.34
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.07
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride?
The IUPAC name of N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride (CID 155532475) is N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride is CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(F)cc1.Cl.
What is the InChIKey of N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride?
The InChIKey is UPSLMFYEFVDMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O.ClH/c1-2-18-33(21-25-20-27(25)22-12-14-26(30)15-13-22)19-6-5-17-32-29(34)24-10-8-23(9-11-24)28-7-3-4-16-31-28;/h3-4,7-16,25,27H,2,5-6,17-21H2,1H3,(H,32,34);1H.
What are the key properties of N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride?
N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride has a molecular weight of 496.07 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 155532475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).