tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate

C21H25ClF4N6O3 — CID 67016072

About tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate

tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate (PubChem CID 67016072) has the molecular formula C21H25ClF4N6O3 and a molecular weight of 520.92 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate
• PubChem CID: 67016072
• Molecular Formula: C21H25ClF4N6O3
• Molecular Weight: 520.92 g/mol
• Exact Mass: 520.16
• IUPAC Name: tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(c1ccc(F)c(Cl)c1)c1nc(NC2CCNCC2)nc(OCC(F)(F)F)n1
• InChI: InChI=1S/C21H25ClF4N6O3/c1-20(2,3)35-19(33)32(13-4-5-15(23)14(22)10-13)17-29-16(28-12-6-8-27-9-7-12)30-18(31-17)34-11-21(24,25)26/h4-5,10,12,27H,6-9,11H2,1-3H3,(H,28,29,30,31)
• InChIKey: WVLJAROOFFUHIN-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.92
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate?

The IUPAC name of tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate (CID 67016072) is tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate is CC(C)(C)OC(=O)N(c1ccc(F)c(Cl)c1)c1nc(NC2CCNCC2)nc(OCC(F)(F)F)n1.

What is the InChIKey of tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate?

The InChIKey is WVLJAROOFFUHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF4N6O3/c1-20(2,3)35-19(33)32(13-4-5-15(23)14(22)10-13)17-29-16(28-12-6-8-27-9-7-12)30-18(31-17)34-11-21(24,25)26/h4-5,10,12,27H,6-9,11H2,1-3H3,(H,28,29,30,31).

What are the key properties of tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate?

tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate has a molecular weight of 520.92 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-chloro-4-fluorophenyl)-N-[4-(piperidin-4-ylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 67016072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).