N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

C23H28F3N5O5S — CID 135332077

IUPACN-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3cc(OC4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C23H28F3N5O5S/c1-16(32)27-21-2-5-31(28-21)22(33)30-8-6-29(7-9-30)15-17-12-18(23(24,25)26)14-20(13-17)36-19-3-10-37(34,35)11-4-19/h2,5,12-14,19H,3-4,6-11,15H2,1H3,(H,27,28,32)
InChIKeyLBOJXAUREUUMAR-UHFFFAOYSA-N
MW543.57 g/mol
LogP2.60
Rot. Bonds5

About N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332077) has the molecular formula C23H28F3N5O5S and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332077
Molecular FormulaC23H28F3N5O5S
Molecular Weight543.57 g/mol
Exact Mass543.18
IUPAC NameN-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3cc(OC4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C23H28F3N5O5S/c1-16(32)27-21-2-5-31(28-21)22(33)30-8-6-29(7-9-30)15-17-12-18(23(24,25)26)14-20(13-17)36-19-3-10-37(34,35)11-4-19/h2,5,12-14,19H,3-4,6-11,15H2,1H3,(H,27,28,32)
InChIKeyLBOJXAUREUUMAR-UHFFFAOYSA-N
XLogP2.60
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 135332077) is N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCN(Cc3cc(OC4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is LBOJXAUREUUMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O5S/c1-16(32)27-21-2-5-31(28-21)22(33)30-8-6-29(7-9-30)15-17-12-18(23(24,25)26)14-20(13-17)36-19-3-10-37(34,35)11-4-19/h2,5,12-14,19H,3-4,6-11,15H2,1H3,(H,27,28,32).
What are the key properties of N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 543.57 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).