tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate

C33H46F5N5O2S — CID 140939084

IUPACtert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate
SMILESCC(C)N1CCN(CCN(C(=O)OC(C)(C)C)C2CCN(c3cccc(-c4cc5cc(S(F)(F)(F)(F)F)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C33H46F5N5O2S/c1-24(2)41-18-15-40(16-19-41)17-20-43(32(44)45-33(3,4)5)27-11-13-42(14-12-27)28-8-6-7-25(21-28)31-23-26-22-29(9-10-30(26)39-31)46(34,35,36,37)38/h6-10,21-24,27,39H,11-20H2,1-5H3
InChIKeyNOWXMBXOCXADPC-UHFFFAOYSA-N
MW671.82 g/mol
LogP8.72
Rot. Bonds8

About tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate

tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate (PubChem CID 140939084) has the molecular formula C33H46F5N5O2S and a molecular weight of 671.82 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate
PubChem CID140939084
Molecular FormulaC33H46F5N5O2S
Molecular Weight671.82 g/mol
Exact Mass671.33
IUPAC Nametert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate
SMILESCC(C)N1CCN(CCN(C(=O)OC(C)(C)C)C2CCN(c3cccc(-c4cc5cc(S(F)(F)(F)(F)F)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C33H46F5N5O2S/c1-24(2)41-18-15-40(16-19-41)17-20-43(32(44)45-33(3,4)5)27-11-13-42(14-12-27)28-8-6-7-25(21-28)31-23-26-22-29(9-10-30(26)39-31)46(34,35,36,37)38/h6-10,21-24,27,39H,11-20H2,1-5H3
InChIKeyNOWXMBXOCXADPC-UHFFFAOYSA-N
XLogP8.72
TPSA55.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.82
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate (CID 140939084) is tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate is CC(C)N1CCN(CCN(C(=O)OC(C)(C)C)C2CCN(c3cccc(-c4cc5cc(S(F)(F)(F)(F)F)ccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate?
The InChIKey is NOWXMBXOCXADPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F5N5O2S/c1-24(2)41-18-15-40(16-19-41)17-20-43(32(44)45-33(3,4)5)27-11-13-42(14-12-27)28-8-6-7-25(21-28)31-23-26-22-29(9-10-30(26)39-31)46(34,35,36,37)38/h6-10,21-24,27,39H,11-20H2,1-5H3.
What are the key properties of tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate?
tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 671.82 g/mol, XLogP of 8.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-indol-2-yl]phenyl]piperidin-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 140939084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).