phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone

C24H29N5O — CID 73356544

IUPACphenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(CCCCCn2cc(-c3cccnc3)nn2)CC1
InChIInChI=1S/C24H29N5O/c30-24(21-9-4-1-5-10-21)28-16-12-20(13-17-28)8-3-2-6-15-29-19-23(26-27-29)22-11-7-14-25-18-22/h1,4-5,7,9-11,14,18-20H,2-3,6,8,12-13,15-17H2
InChIKeyXZYCTUATYTVTQU-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.45
Rot. Bonds8

About phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone

phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone (PubChem CID 73356544) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone
PubChem CID73356544
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Namephenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(CCCCCn2cc(-c3cccnc3)nn2)CC1
InChIInChI=1S/C24H29N5O/c30-24(21-9-4-1-5-10-21)28-16-12-20(13-17-28)8-3-2-6-15-29-19-23(26-27-29)22-11-7-14-25-18-22/h1,4-5,7,9-11,14,18-20H,2-3,6,8,12-13,15-17H2
InChIKeyXZYCTUATYTVTQU-UHFFFAOYSA-N
XLogP4.45
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3685259
2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide
CID 155818571
N-Ethyl-4-[phenyl-(8-pyridin-2-ylmethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-methyl]-benzamide
CID 44307066
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 57400053
4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-pyridinyl)benzamide
CID 826943
1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 6483911
(4-Phenylphenyl)-[4-(2-pyridylmethyl)piperazino]methanone
CID 1148103
1-Cyclohexyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
CID 6619939

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone?
The IUPAC name of phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone (CID 73356544) is phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone?
The canonical SMILES for phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone is O=C(c1ccccc1)N1CCC(CCCCCn2cc(-c3cccnc3)nn2)CC1.
What is the InChIKey of phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone?
The InChIKey is XZYCTUATYTVTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c30-24(21-9-4-1-5-10-21)28-16-12-20(13-17-28)8-3-2-6-15-29-19-23(26-27-29)22-11-7-14-25-18-22/h1,4-5,7,9-11,14,18-20H,2-3,6,8,12-13,15-17H2.
What are the key properties of phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone?
phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone has a molecular weight of 403.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 73356544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).