N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide

C28H31F3N4O5S — CID 169271161

IUPACN-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cncc(O)c4)c3)CC2)cc1
InChIInChI=1S/C28H31F3N4O5S/c1-27(2,3)41(38,39)33-26(37)20-4-6-23(7-5-20)35-10-8-34(9-11-35)18-19-12-21(22-14-24(36)17-32-16-22)15-25(13-19)40-28(29,30)31/h4-7,12-17,36H,8-11,18H2,1-3H3,(H,33,37)
InChIKeyDIHOBFNDEWRISR-UHFFFAOYSA-N
MW592.64 g/mol
LogP4.53
Rot. Bonds7

About N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide

N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 169271161) has the molecular formula C28H31F3N4O5S and a molecular weight of 592.64 g/mol. Its IUPAC name is N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID169271161
Molecular FormulaC28H31F3N4O5S
Molecular Weight592.64 g/mol
Exact Mass592.20
IUPAC NameN-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cncc(O)c4)c3)CC2)cc1
InChIInChI=1S/C28H31F3N4O5S/c1-27(2,3)41(38,39)33-26(37)20-4-6-23(7-5-20)35-10-8-34(9-11-35)18-19-12-21(22-14-24(36)17-32-16-22)15-25(13-19)40-28(29,30)31/h4-7,12-17,36H,8-11,18H2,1-3H3,(H,33,37)
InChIKeyDIHOBFNDEWRISR-UHFFFAOYSA-N
XLogP4.53
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.64
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide (CID 169271161) is N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide is CC(C)(C)S(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cncc(O)c4)c3)CC2)cc1.
What is the InChIKey of N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is DIHOBFNDEWRISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O5S/c1-27(2,3)41(38,39)33-26(37)20-4-6-23(7-5-20)35-10-8-34(9-11-35)18-19-12-21(22-14-24(36)17-32-16-22)15-25(13-19)40-28(29,30)31/h4-7,12-17,36H,8-11,18H2,1-3H3,(H,33,37).
What are the key properties of N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide?
N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 592.64 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).