1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine

C37H47N5O — CID 10303620

IUPAC1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C37H47N5O/c1-30-38-39-37(33-20-18-32(19-21-33)31-14-6-4-7-15-31)42(30)35-16-8-9-17-36(35)43-29-13-3-2-10-24-40-27-22-34(23-28-40)41-25-11-5-12-26-41/h4,6-9,14-21,34H,2-3,5,10-13,22-29H2,1H3
InChIKeyLZBBZUWWQMKLNP-UHFFFAOYSA-N
MW577.82 g/mol
LogP7.80
Rot. Bonds12

About 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine

1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine (PubChem CID 10303620) has the molecular formula C37H47N5O and a molecular weight of 577.82 g/mol. Its IUPAC name is 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine.

Molecular Properties

Compound Name1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine
PubChem CID10303620
Molecular FormulaC37H47N5O
Molecular Weight577.82 g/mol
Exact Mass577.38
IUPAC Name1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C37H47N5O/c1-30-38-39-37(33-20-18-32(19-21-33)31-14-6-4-7-15-31)42(30)35-16-8-9-17-36(35)43-29-13-3-2-10-24-40-27-22-34(23-28-40)41-25-11-5-12-26-41/h4,6-9,14-21,34H,2-3,5,10-13,22-29H2,1H3
InChIKeyLZBBZUWWQMKLNP-UHFFFAOYSA-N
XLogP7.80
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.82
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine with MolForge

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Related Compounds

4H-1,2,4-Triazole, 3-[1,1'-biphenyl]-4-yl-4-(2-methoxyphenyl)-5-methyl-
CID 5034737
3-[2-(2-Fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 142573384
3-(2-Ethoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 142573395
3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166626055
3-[4-[5-butyl-1-[4-(4-methoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166633987
3-Biphenyl-4-yl-4-(4-methoxy-phenyl)-5-methyl-4H-[1,2,4]triazole
CID 4353841
1-{7-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-heptyl}-4-methyl-piperazine
CID 10142915
1-{6-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-hexyl}-4-methyl-piperazine
CID 10164478
1-{8-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-octyl}-4-methyl-piperazine
CID 10165683
{4-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxymethyl]-phenyl}-(4-methyl-piperazin-1-yl)-methanone
CID 10187283
1-{6-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-hexyl}-piperidine
CID 10206901
1-Methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
CID 10208389

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine?
The IUPAC name of 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine (CID 10303620) is 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine.
What is the SMILES notation for 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine?
The canonical SMILES for 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine?
The InChIKey is LZBBZUWWQMKLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O/c1-30-38-39-37(33-20-18-32(19-21-33)31-14-6-4-7-15-31)42(30)35-16-8-9-17-36(35)43-29-13-3-2-10-24-40-27-22-34(23-28-40)41-25-11-5-12-26-41/h4,6-9,14-21,34H,2-3,5,10-13,22-29H2,1H3.
What are the key properties of 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine?
1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine has a molecular weight of 577.82 g/mol, XLogP of 7.80, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]-4-piperidin-1-ylpiperidine is sourced from PubChem (CID 10303620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).