piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone

C21H25N5O — CID 22425245

IUPACpiperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone
SMILESCC(C)c1ccc(-n2nnc(C(=O)N3CCCCC3)c2-n2cccc2)cc1
InChIInChI=1S/C21H25N5O/c1-16(2)17-8-10-18(11-9-17)26-20(24-12-6-7-13-24)19(22-23-26)21(27)25-14-4-3-5-15-25/h6-13,16H,3-5,14-15H2,1-2H3
InChIKeyYCEBFOYNHNGUPU-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.81
Rot. Bonds4

About piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone

piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone (PubChem CID 22425245) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone
PubChem CID22425245
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Namepiperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone
SMILESCC(C)c1ccc(-n2nnc(C(=O)N3CCCCC3)c2-n2cccc2)cc1
InChIInChI=1S/C21H25N5O/c1-16(2)17-8-10-18(11-9-17)26-20(24-12-6-7-13-24)19(22-23-26)21(27)25-14-4-3-5-15-25/h6-13,16H,3-5,14-15H2,1-2H3
InChIKeyYCEBFOYNHNGUPU-UHFFFAOYSA-N
XLogP3.81
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone?
The IUPAC name of piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone (CID 22425245) is piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone?
The canonical SMILES for piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone is CC(C)c1ccc(-n2nnc(C(=O)N3CCCCC3)c2-n2cccc2)cc1.
What is the InChIKey of piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone?
The InChIKey is YCEBFOYNHNGUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-16(2)17-8-10-18(11-9-17)26-20(24-12-6-7-13-24)19(22-23-26)21(27)25-14-4-3-5-15-25/h6-13,16H,3-5,14-15H2,1-2H3.
What are the key properties of piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone?
piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone has a molecular weight of 363.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[1-(4-propan-2-ylphenyl)-5-pyrrol-1-yltriazol-4-yl]methanone is sourced from PubChem (CID 22425245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).