[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate

C33H35F7N4O3 — CID 87304236

About [1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate

[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate (PubChem CID 87304236) has the molecular formula C33H35F7N4O3 and a molecular weight of 668.65 g/mol. Its IUPAC name is [1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate
• PubChem CID: 87304236
• Molecular Formula: C33H35F7N4O3
• Molecular Weight: 668.65 g/mol
• Exact Mass: 668.26
• IUPAC Name: [1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate
• SMILES: Cc1cc(F)ccc1-c1cc(N2CCCC2COC(=O)N(C)C)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H35F7N4O3/c1-19-12-23(34)9-10-25(19)26-16-28(44-11-7-8-24(44)18-47-30(46)42(4)5)41-17-27(26)43(6)29(45)31(2,3)20-13-21(32(35,36)37)15-22(14-20)33(38,39)40/h9-10,12-17,24H,7-8,11,18H2,1-6H3
• InChIKey: DNCOXMOSAZRSRA-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.65
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate?

The IUPAC name of [1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate (CID 87304236) is [1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate.

What is the SMILES notation for [1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate?

The canonical SMILES for [1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate is Cc1cc(F)ccc1-c1cc(N2CCCC2COC(=O)N(C)C)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate?

The InChIKey is DNCOXMOSAZRSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F7N4O3/c1-19-12-23(34)9-10-25(19)26-16-28(44-11-7-8-24(44)18-47-30(46)42(4)5)41-17-27(26)43(6)29(45)31(2,3)20-13-21(32(35,36)37)15-22(14-20)33(38,39)40/h9-10,12-17,24H,7-8,11,18H2,1-6H3.

What are the key properties of [1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate?

[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate has a molecular weight of 668.65 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 87304236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).