1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

C29H36F3N5O4 — CID 135384272

IUPAC1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4CCC5(CCOCC5)C4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C29H36F3N5O4/c30-29(31,32)22-16-21(17-23(18-22)35-11-4-27(20-35)7-14-41-15-8-27)19-36-9-1-3-28(36)5-12-34(13-6-28)26(40)37-10-2-24(33-37)25(38)39/h2,10,16-18H,1,3-9,11-15,19-20H2,(H,38,39)
InChIKeyHVKCICUGVZFDKG-UHFFFAOYSA-N
MW575.63 g/mol
LogP4.71
Rot. Bonds4

About 1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384272) has the molecular formula C29H36F3N5O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is 1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384272
Molecular FormulaC29H36F3N5O4
Molecular Weight575.63 g/mol
Exact Mass575.27
IUPAC Name1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4CCC5(CCOCC5)C4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C29H36F3N5O4/c30-29(31,32)22-16-21(17-23(18-22)35-11-4-27(20-35)7-14-41-15-8-27)19-36-9-1-3-28(36)5-12-34(13-6-28)26(40)37-10-2-24(33-37)25(38)39/h2,10,16-18H,1,3-9,11-15,19-20H2,(H,38,39)
InChIKeyHVKCICUGVZFDKG-UHFFFAOYSA-N
XLogP4.71
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (CID 135384272) is 1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CCC3(CCCN3Cc3cc(N4CCC5(CCOCC5)C4)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is HVKCICUGVZFDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O4/c30-29(31,32)22-16-21(17-23(18-22)35-11-4-27(20-35)7-14-41-15-8-27)19-36-9-1-3-28(36)5-12-34(13-6-28)26(40)37-10-2-24(33-37)25(38)39/h2,10,16-18H,1,3-9,11-15,19-20H2,(H,38,39).
What are the key properties of 1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 575.63 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).