propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate

C25H29N5O4 — CID 59177766

IUPACpropan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C(=O)Nn4cnnc4)cc3)cc2)CC1
InChIInChI=1S/C25H29N5O4/c1-18(2)34-25(32)29-13-11-19(12-14-29)15-33-23-9-7-21(8-10-23)20-3-5-22(6-4-20)24(31)28-30-16-26-27-17-30/h3-10,16-19H,11-15H2,1-2H3,(H,28,31)
InChIKeyZSXYJCBOSGAVFS-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.96
Rot. Bonds7

About propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate

propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 59177766) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID59177766
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Namepropan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C(=O)Nn4cnnc4)cc3)cc2)CC1
InChIInChI=1S/C25H29N5O4/c1-18(2)34-25(32)29-13-11-19(12-14-29)15-33-23-9-7-21(8-10-23)20-3-5-22(6-4-20)24(31)28-30-16-26-27-17-30/h3-10,16-19H,11-15H2,1-2H3,(H,28,31)
InChIKeyZSXYJCBOSGAVFS-UHFFFAOYSA-N
XLogP3.96
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate (CID 59177766) is propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C(=O)Nn4cnnc4)cc3)cc2)CC1.
What is the InChIKey of propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is ZSXYJCBOSGAVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-18(2)34-25(32)29-13-11-19(12-14-29)15-33-23-9-7-21(8-10-23)20-3-5-22(6-4-20)24(31)28-30-16-26-27-17-30/h3-10,16-19H,11-15H2,1-2H3,(H,28,31).
What are the key properties of propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59177766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).