N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

C27H34F3N5O5S — CID 135332132

IUPACN-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(OC4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C27H34F3N5O5S/c1-19(36)31-24-3-10-35(32-24)25(37)33-11-7-26(8-12-33)6-2-9-34(26)18-20-15-21(27(28,29)30)17-23(16-20)40-22-4-13-41(38,39)14-5-22/h3,10,15-17,22H,2,4-9,11-14,18H2,1H3,(H,31,32,36)
InChIKeyJIWYMEKSRLXMMJ-UHFFFAOYSA-N
MW597.66 g/mol
LogP3.91
Rot. Bonds5

About N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332132) has the molecular formula C27H34F3N5O5S and a molecular weight of 597.66 g/mol. Its IUPAC name is N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332132
Molecular FormulaC27H34F3N5O5S
Molecular Weight597.66 g/mol
Exact Mass597.22
IUPAC NameN-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(OC4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C27H34F3N5O5S/c1-19(36)31-24-3-10-35(32-24)25(37)33-11-7-26(8-12-33)6-2-9-34(26)18-20-15-21(27(28,29)30)17-23(16-20)40-22-4-13-41(38,39)14-5-22/h3,10,15-17,22H,2,4-9,11-14,18H2,1H3,(H,31,32,36)
InChIKeyJIWYMEKSRLXMMJ-UHFFFAOYSA-N
XLogP3.91
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 135332132) is N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(OC4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is JIWYMEKSRLXMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O5S/c1-19(36)31-24-3-10-35(32-24)25(37)33-11-7-26(8-12-33)6-2-9-34(26)18-20-15-21(27(28,29)30)17-23(16-20)40-22-4-13-41(38,39)14-5-22/h3,10,15-17,22H,2,4-9,11-14,18H2,1H3,(H,31,32,36).
What are the key properties of N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 597.66 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).