tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H31F5N4O4 — CID 174161497

About tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 174161497) has the molecular formula C29H31F5N4O4 and a molecular weight of 594.58 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 174161497
• Molecular Formula: C29H31F5N4O4
• Molecular Weight: 594.58 g/mol
• Exact Mass: 594.23
• IUPAC Name: tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1c(Cc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2F)cncc1Nc1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C29H31F5N4O4/c1-16-18(14-35-15-22(16)37-21-9-8-19(13-20(21)30)29(32,33)34)12-17-10-11-36-24(23(17)31)38(25(39)41-27(2,3)4)26(40)42-28(5,6)7/h8-11,13-15,37H,12H2,1-7H3
• InChIKey: HPFOURNEXXSLJM-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 174161497) is tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1c(Cc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2F)cncc1Nc1ccc(C(F)(F)F)cc1F.

What is the InChIKey of tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is HPFOURNEXXSLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N4O4/c1-16-18(14-35-15-22(16)37-21-9-8-19(13-20(21)30)29(32,33)34)12-17-10-11-36-24(23(17)31)38(25(39)41-27(2,3)4)26(40)42-28(5,6)7/h8-11,13-15,37H,12H2,1-7H3.

What are the key properties of tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 594.58 g/mol, XLogP of 8.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 174161497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).