1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine

C29H39F5N4S — CID 157093060

IUPAC1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
SMILESCC(C)N1CCN(CCNC2CCN(c3cccc(C4=Cc5cc(S(F)(F)(F)(F)F)ccc5C4)c3)CC2)CC1
InChIInChI=1S/C29H39F5N4S/c1-22(2)37-16-14-36(15-17-37)13-10-35-27-8-11-38(12-9-27)28-5-3-4-23(20-28)25-18-24-6-7-29(21-26(24)19-25)39(30,31,32,33)34/h3-7,19-22,27,35H,8-18H2,1-2H3
InChIKeyAEWVDCRJRACKKL-UHFFFAOYSA-N
MW570.72 g/mol
LogP7.03
Rot. Bonds8

About 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine

1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine (PubChem CID 157093060) has the molecular formula C29H39F5N4S and a molecular weight of 570.72 g/mol. Its IUPAC name is 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
PubChem CID157093060
Molecular FormulaC29H39F5N4S
Molecular Weight570.72 g/mol
Exact Mass570.28
IUPAC Name1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
SMILESCC(C)N1CCN(CCNC2CCN(c3cccc(C4=Cc5cc(S(F)(F)(F)(F)F)ccc5C4)c3)CC2)CC1
InChIInChI=1S/C29H39F5N4S/c1-22(2)37-16-14-36(15-17-37)13-10-35-27-8-11-38(12-9-27)28-5-3-4-23(20-28)25-18-24-6-7-29(21-26(24)19-25)39(30,31,32,33)34/h3-7,19-22,27,35H,8-18H2,1-2H3
InChIKeyAEWVDCRJRACKKL-UHFFFAOYSA-N
XLogP7.03
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
The IUPAC name of 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine (CID 157093060) is 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine is CC(C)N1CCN(CCNC2CCN(c3cccc(C4=Cc5cc(S(F)(F)(F)(F)F)ccc5C4)c3)CC2)CC1.
What is the InChIKey of 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
The InChIKey is AEWVDCRJRACKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F5N4S/c1-22(2)37-16-14-36(15-17-37)13-10-35-27-8-11-38(12-9-27)28-5-3-4-23(20-28)25-18-24-6-7-29(21-26(24)19-25)39(30,31,32,33)34/h3-7,19-22,27,35H,8-18H2,1-2H3.
What are the key properties of 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine has a molecular weight of 570.72 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(pentafluoro-λ6-sulfanyl)-1H-inden-2-yl]phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 157093060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).