(2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone

C27H28N6O2 — CID 129201707

IUPAC(2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone
SMILESCOc1ncnc(C)c1-c1ccc(-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1
InChIInChI=1S/C27H28N6O2/c1-19-25(26(35-2)29-18-28-19)22-13-11-21(12-14-22)24-17-33(31-30-24)27(34)32-15-7-6-10-23(32)16-20-8-4-3-5-9-20/h3-5,8-9,11-14,17-18,23H,6-7,10,15-16H2,1-2H3
InChIKeyIIJRWQKBSBDJIC-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.78
Rot. Bonds5

About (2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone

(2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone (PubChem CID 129201707) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone
PubChem CID129201707
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name(2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone
SMILESCOc1ncnc(C)c1-c1ccc(-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1
InChIInChI=1S/C27H28N6O2/c1-19-25(26(35-2)29-18-28-19)22-13-11-21(12-14-22)24-17-33(31-30-24)27(34)32-15-7-6-10-23(32)16-20-8-4-3-5-9-20/h3-5,8-9,11-14,17-18,23H,6-7,10,15-16H2,1-2H3
InChIKeyIIJRWQKBSBDJIC-UHFFFAOYSA-N
XLogP4.78
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone
CID 97301456
(2-benzylpiperidin-1-yl)-[4-[4-(2,6-dichlorophenyl)phenyl]triazol-1-yl]methanone
CID 158318006
(2-benzylpiperidin-1-yl)-[4-[6-(2,4,6-trimethylphenyl)-3-pyridinyl]triazol-1-yl]methanone
CID 158318007
methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate
CID 159931330
[4-[2-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone
CID 53364480
methyl 2-benzylazepane-1-carboxylate
CID 102314657
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
(3-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone
CID 72712448
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 32825320
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841

Frequently Asked Questions

What is the IUPAC name of (2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone?
The IUPAC name of (2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone (CID 129201707) is (2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone.
What is the SMILES notation for (2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone?
The canonical SMILES for (2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone is COc1ncnc(C)c1-c1ccc(-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1.
What is the InChIKey of (2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone?
The InChIKey is IIJRWQKBSBDJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-19-25(26(35-2)29-18-28-19)22-13-11-21(12-14-22)24-17-33(31-30-24)27(34)32-15-7-6-10-23(32)16-20-8-4-3-5-9-20/h3-5,8-9,11-14,17-18,23H,6-7,10,15-16H2,1-2H3.
What are the key properties of (2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone?
(2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone has a molecular weight of 468.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylpiperidin-1-yl)-[4-[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]triazol-1-yl]methanone is sourced from PubChem (CID 129201707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).