tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate

C29H39FN4O3 — CID 91011267

About tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 91011267) has the molecular formula C29H39FN4O3 and a molecular weight of 510.65 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate
• PubChem CID: 91011267
• Molecular Formula: C29H39FN4O3
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.30
• IUPAC Name: tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCC(CN2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)CC1
• InChI: InChI=1S/C29H39FN4O3/c1-29(2,3)37-28(36)33-24-10-7-20(8-11-24)19-34-15-13-25(14-16-34)32-27(35)22-9-12-26(31-18-22)21-5-4-6-23(30)17-21/h4-6,9,12,17-18,20,24-25H,7-8,10-11,13-16,19H2,1-3H3,(H,32,35)(H,33,36)
• InChIKey: RNKARBQYWBTHLW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate (CID 91011267) is tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CN2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)CC1.

What is the InChIKey of tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate?

The InChIKey is RNKARBQYWBTHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O3/c1-29(2,3)37-28(36)33-24-10-7-20(8-11-24)19-34-15-13-25(14-16-34)32-27(35)22-9-12-26(31-18-22)21-5-4-6-23(30)17-21/h4-6,9,12,17-18,20,24-25H,7-8,10-11,13-16,19H2,1-3H3,(H,32,35)(H,33,36).

What are the key properties of tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate?

tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 510.65 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 91011267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).