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

IUPACtert-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
SMILESCC1C(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
InChIInChI=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)
InChIKeyWKMKUULZXKAKCB-UHFFFAOYSA-N
MW761.81 g/mol
LogP7.79
Rot. Bonds6

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 Nametert-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 CID143953782
Molecular FormulaC39H45F6N5O4
Molecular Weight761.81 g/mol
Exact Mass761.34
IUPAC Nametert-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
SMILESCC1C(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
InChIInChI=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)
InChIKeyWKMKUULZXKAKCB-UHFFFAOYSA-N
XLogP7.79
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.81
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).