tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate

C29H35BrFN5O3 — CID 166347169

IUPACtert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate
SMILESCc1cc(-n2cc(C3CCN(C(=O)C(CNC(=O)OC(C)(C)C)c4ccc(F)cc4)C(C)C3)nn2)ccc1Br
InChIInChI=1S/C29H35BrFN5O3/c1-18-14-23(10-11-25(18)30)36-17-26(33-34-36)21-12-13-35(19(2)15-21)27(37)24(20-6-8-22(31)9-7-20)16-32-28(38)39-29(3,4)5/h6-11,14,17,19,21,24H,12-13,15-16H2,1-5H3,(H,32,38)
InChIKeyLXCDKNOSYSSRMB-UHFFFAOYSA-N
MW600.53 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate (PubChem CID 166347169) has the molecular formula C29H35BrFN5O3 and a molecular weight of 600.53 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate
PubChem CID166347169
Molecular FormulaC29H35BrFN5O3
Molecular Weight600.53 g/mol
Exact Mass599.19
IUPAC Nametert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate
SMILESCc1cc(-n2cc(C3CCN(C(=O)C(CNC(=O)OC(C)(C)C)c4ccc(F)cc4)C(C)C3)nn2)ccc1Br
InChIInChI=1S/C29H35BrFN5O3/c1-18-14-23(10-11-25(18)30)36-17-26(33-34-36)21-12-13-35(19(2)15-21)27(37)24(20-6-8-22(31)9-7-20)16-32-28(38)39-29(3,4)5/h6-11,14,17,19,21,24H,12-13,15-16H2,1-5H3,(H,32,38)
InChIKeyLXCDKNOSYSSRMB-UHFFFAOYSA-N
XLogP5.88
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate (CID 166347169) is tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate is Cc1cc(-n2cc(C3CCN(C(=O)C(CNC(=O)OC(C)(C)C)c4ccc(F)cc4)C(C)C3)nn2)ccc1Br.
What is the InChIKey of tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate?
The InChIKey is LXCDKNOSYSSRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrFN5O3/c1-18-14-23(10-11-25(18)30)36-17-26(33-34-36)21-12-13-35(19(2)15-21)27(37)24(20-6-8-22(31)9-7-20)16-32-28(38)39-29(3,4)5/h6-11,14,17,19,21,24H,12-13,15-16H2,1-5H3,(H,32,38).
What are the key properties of tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate has a molecular weight of 600.53 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]-2-methylpiperidin-1-yl]-2-(4-fluorophenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 166347169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).