[4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone

C27H32N4O2 — CID 146089390

IUPAC[4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCC(OCC2CCCCC2)CC1
InChIInChI=1S/C27H32N4O2/c32-27(30-18-16-24(17-19-30)33-20-21-10-4-1-5-11-21)25-28-26(22-12-6-2-7-13-22)31(29-25)23-14-8-3-9-15-23/h2-3,6-9,12-15,21,24H,1,4-5,10-11,16-20H2
InChIKeyPUMFRUXYUBOUJK-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.14
Rot. Bonds6

About [4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone

[4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone (PubChem CID 146089390) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
PubChem CID146089390
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name[4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCC(OCC2CCCCC2)CC1
InChIInChI=1S/C27H32N4O2/c32-27(30-18-16-24(17-19-30)33-20-21-10-4-1-5-11-21)25-28-26(22-12-6-2-7-13-22)31(29-25)23-14-8-3-9-15-23/h2-3,6-9,12-15,21,24H,1,4-5,10-11,16-20H2
InChIKeyPUMFRUXYUBOUJK-UHFFFAOYSA-N
XLogP5.14
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
CID 55803622
(1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538948
[5-(4-methoxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 50745397
azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 17052391
azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 50745653
[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 17052372
(1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone
CID 166246859
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone
CID 112799070
1-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxamide
CID 17052419
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918131
(4-chlorophenyl)-[4-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 46555232
1-[2-[4-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55833378

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone (CID 146089390) is [4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone is O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCC(OCC2CCCCC2)CC1.
What is the InChIKey of [4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is PUMFRUXYUBOUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c32-27(30-18-16-24(17-19-30)33-20-21-10-4-1-5-11-21)25-28-26(22-12-6-2-7-13-22)31(29-25)23-14-8-3-9-15-23/h2-3,6-9,12-15,21,24H,1,4-5,10-11,16-20H2.
What are the key properties of [4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone?
[4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 444.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 146089390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).