Tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

C₃₉H₄₅F₆N₅O₄ — CID 143953782

About Tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

Tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 143953782) has the molecular formula C₃₉H₄₅F₆N₅O₄ and a molecular weight of 761.81 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
• PubChem CID: 143953782
• Molecular Formula: C₃₉H₄₅F₆N₅O₄
• Molecular Weight: 761.81 g/mol
• Exact Mass: 761.34
• IUPAC Name: tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
• SMILES: CC1C(C(F)(F)F)=CC(CN2C(=O)C3(CCN(C(=O)C4CCN(Cc5ccnc(NC(=O)OC(C)(C)C)c5)CC4)CC3)c3ccccc32)=CC1C(F)(F)F
• InChI: InChI=1S/C39H45F6N5O4/c1-24-29(38(40,41)42)19-26(20-30(24)39(43,44)45)23-50-31-8-6-5-7-28(31)37(34(50)52)12-17-49(18-13-37)33(51)27-10-15-48(16-11-27)22-25-9-14-46-32(21-25)47-35(53)54-36(2,3)4/h5-9,14,19-21,24,27,29H,10-13,15-18,22-23H2,1-4H3,(H,46,47,53)
• InChIKey: WKMKUULZXKAKCB-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.81
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The IUPAC name of Tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 143953782) is tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

What is the SMILES notation for Tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The canonical SMILES for Tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is CC1C(C(F)(F)F)=CC(CN2C(=O)C3(CCN(C(=O)C4CCN(Cc5ccnc(NC(=O)OC(C)(C)C)c5)CC4)CC3)c3ccccc32)=CC1C(F)(F)F.

What is the InChIKey of Tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The InChIKey is WKMKUULZXKAKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F6N5O4/c1-24-29(38(40,41)42)19-26(20-30(24)39(43,44)45)23-50-31-8-6-5-7-28(31)37(34(50)52)12-17-49(18-13-37)33(51)27-10-15-48(16-11-27)22-25-9-14-46-32(21-25)47-35(53)54-36(2,3)4/h5-9,14,19-21,24,27,29H,10-13,15-18,22-23H2,1-4H3,(H,46,47,53).

What are the key properties of Tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

Tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 761.81 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 143953782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143953782 — identifiers, structure, computed properties (public domain)

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