tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate

C34H46F3N5O2 — CID 140939064

IUPACtert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate
SMILESCC(C)N1CCN(CCN(C(=O)OC(C)(C)C)C2CCN(c3cccc(-c4cc5cc(C(F)(F)F)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C34H46F3N5O2/c1-24(2)40-18-15-39(16-19-40)17-20-42(32(43)44-33(3,4)5)28-11-13-41(14-12-28)29-8-6-7-25(22-29)31-23-26-21-27(34(35,36)37)9-10-30(26)38-31/h6-10,21-24,28,38H,11-20H2,1-5H3
InChIKeyCPQDUEGGWGSMFC-UHFFFAOYSA-N
MW613.77 g/mol
LogP7.09
Rot. Bonds7

About tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate

tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate (PubChem CID 140939064) has the molecular formula C34H46F3N5O2 and a molecular weight of 613.77 g/mol. Its IUPAC name is tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate
PubChem CID140939064
Molecular FormulaC34H46F3N5O2
Molecular Weight613.77 g/mol
Exact Mass613.36
IUPAC Nametert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate
SMILESCC(C)N1CCN(CCN(C(=O)OC(C)(C)C)C2CCN(c3cccc(-c4cc5cc(C(F)(F)F)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C34H46F3N5O2/c1-24(2)40-18-15-39(16-19-40)17-20-42(32(43)44-33(3,4)5)28-11-13-41(14-12-28)29-8-6-7-25(22-29)31-23-26-21-27(34(35,36)37)9-10-30(26)38-31/h6-10,21-24,28,38H,11-20H2,1-5H3
InChIKeyCPQDUEGGWGSMFC-UHFFFAOYSA-N
XLogP7.09
TPSA55.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.77
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate (CID 140939064) is tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate is CC(C)N1CCN(CCN(C(=O)OC(C)(C)C)C2CCN(c3cccc(-c4cc5cc(C(F)(F)F)ccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate?
The InChIKey is CPQDUEGGWGSMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F3N5O2/c1-24(2)40-18-15-39(16-19-40)17-20-42(32(43)44-33(3,4)5)28-11-13-41(14-12-28)29-8-6-7-25(22-29)31-23-26-21-27(34(35,36)37)9-10-30(26)38-31/h6-10,21-24,28,38H,11-20H2,1-5H3.
What are the key properties of tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate?
tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate has a molecular weight of 613.77 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-N-[1-[3-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 140939064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).