[2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate

C23H26F6N4O4 — CID 151938227

About [2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate

[2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate (PubChem CID 151938227) has the molecular formula C23H26F6N4O4 and a molecular weight of 536.47 g/mol. Its IUPAC name is [2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate.

Molecular Properties

• Compound Name: [2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate
• PubChem CID: 151938227
• Molecular Formula: C23H26F6N4O4
• Molecular Weight: 536.47 g/mol
• Exact Mass: 536.19
• IUPAC Name: [2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate
• SMILES: CC(C)(C)C1CC(OC(N)=O)CCN1C(=O)[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C(F)(F)F)O1
• InChI: InChI=1S/C23H26F6N4O4/c1-21(2,3)17-9-14(36-20(31)35)6-7-32(17)18(34)16-11-33(19(37-16)23(27,28)29)13-5-4-12(10-30)15(8-13)22(24,25)26/h4-5,8,14,16-17,19H,6-7,9,11H2,1-3H3,(H2,31,35)/t14?,16-,17?,19+/m0/s1
• InChIKey: TUCCMESEBUIRMR-VHHHDHQQSA-N
• XLogP: 4.17
• TPSA: 108.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.47
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate?

The IUPAC name of [2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate (CID 151938227) is [2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate.

What is the SMILES notation for [2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate?

The canonical SMILES for [2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate is CC(C)(C)C1CC(OC(N)=O)CCN1C(=O)[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C(F)(F)F)O1.

What is the InChIKey of [2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate?

The InChIKey is TUCCMESEBUIRMR-VHHHDHQQSA-N. The full InChI is InChI=1S/C23H26F6N4O4/c1-21(2,3)17-9-14(36-20(31)35)6-7-32(17)18(34)16-11-33(19(37-16)23(27,28)29)13-5-4-12(10-30)15(8-13)22(24,25)26/h4-5,8,14,16-17,19H,6-7,9,11H2,1-3H3,(H2,31,35)/t14?,16-,17?,19+/m0/s1.

What are the key properties of [2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate?

[2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate has a molecular weight of 536.47 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 151938227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).