tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate

C35H40F3N5O4 — CID 135133712

About tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 135133712) has the molecular formula C35H40F3N5O4 and a molecular weight of 651.73 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 135133712
• Molecular Formula: C35H40F3N5O4
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.30
• IUPAC Name: tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C2=CCOCC2)nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C35H40F3N5O4/c1-22-6-7-26(40-31(44)24-8-13-39-29(19-24)35(36,37)38)21-27(22)25-18-28(23-9-16-46-17-10-23)41-30(20-25)43-14-11-34(5,12-15-43)42-32(45)47-33(2,3)4/h6-9,13,18-21H,10-12,14-17H2,1-5H3,(H,40,44)(H,42,45)
• InChIKey: HSDXKITXUUPVLA-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate (CID 135133712) is tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C2=CCOCC2)nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is HSDXKITXUUPVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N5O4/c1-22-6-7-26(40-31(44)24-8-13-39-29(19-24)35(36,37)38)21-27(22)25-18-28(23-9-16-46-17-10-23)41-30(20-25)43-14-11-34(5,12-15-43)42-32(45)47-33(2,3)4/h6-9,13,18-21H,10-12,14-17H2,1-5H3,(H,40,44)(H,42,45).

What are the key properties of tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 651.73 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 135133712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).