carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

C29H34F6N4O3 — CID 158410024

About carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 158410024) has the molecular formula C29H34F6N4O3 and a molecular weight of 600.60 g/mol. Its IUPAC name is carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

• Compound Name: carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
• PubChem CID: 158410024
• Molecular Formula: C29H34F6N4O3
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.25
• IUPAC Name: carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
• SMILES: CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1.O=C=O
• InChI: InChI=1S/C28H34F6N4O.CO2/c1-2-5-19-13-16-37(17-14-19)24-18-25(36-26(35-24)28(32,33)34)38-15-4-7-22(38)23(39)8-3-6-20-9-11-21(12-10-20)27(29,30)31;2-1-3/h9-12,18-19,22H,2-8,13-17H2,1H3;/t22-;/m0./s1
• InChIKey: GZEOZVPRVZKBSS-FTBISJDPSA-N
• XLogP: 6.51
• TPSA: 83.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?

The IUPAC name of carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (CID 158410024) is carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.

What is the SMILES notation for carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?

The canonical SMILES for carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1.O=C=O.

What is the InChIKey of carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?

The InChIKey is GZEOZVPRVZKBSS-FTBISJDPSA-N. The full InChI is InChI=1S/C28H34F6N4O.CO2/c1-2-5-19-13-16-37(17-14-19)24-18-25(36-26(35-24)28(32,33)34)38-15-4-7-22(38)23(39)8-3-6-20-9-11-21(12-10-20)27(29,30)31;2-1-3/h9-12,18-19,22H,2-8,13-17H2,1H3;/t22-;/m0./s1.

What are the key properties of carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?

carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 600.60 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 158410024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).