1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid

C28H34F3N5O4 — CID 135387688

IUPAC1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCN(Cc4cc(C(F)(F)F)cc(C5(C(=O)O)CCCC5)c4)C3)CC2)n1
InChIInChI=1S/C28H34F3N5O4/c1-19(37)32-23-4-10-36(33-23)25(40)35-12-8-26(9-13-35)7-11-34(18-26)17-20-14-21(16-22(15-20)28(29,30)31)27(24(38)39)5-2-3-6-27/h4,10,14-16H,2-3,5-9,11-13,17-18H2,1H3,(H,38,39)(H,32,33,37)
InChIKeyOXOVENFRKXBESQ-UHFFFAOYSA-N
MW561.61 g/mol
LogP4.71
Rot. Bonds5

About 1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid

1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid (PubChem CID 135387688) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is 1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
PubChem CID135387688
Molecular FormulaC28H34F3N5O4
Molecular Weight561.61 g/mol
Exact Mass561.26
IUPAC Name1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCN(Cc4cc(C(F)(F)F)cc(C5(C(=O)O)CCCC5)c4)C3)CC2)n1
InChIInChI=1S/C28H34F3N5O4/c1-19(37)32-23-4-10-36(33-23)25(40)35-12-8-26(9-13-35)7-11-34(18-26)17-20-14-21(16-22(15-20)28(29,30)31)27(24(38)39)5-2-3-6-27/h4,10,14-16H,2-3,5-9,11-13,17-18H2,1H3,(H,38,39)(H,32,33,37)
InChIKeyOXOVENFRKXBESQ-UHFFFAOYSA-N
XLogP4.71
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid (CID 135387688) is 1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid is CC(=O)Nc1ccn(C(=O)N2CCC3(CCN(Cc4cc(C(F)(F)F)cc(C5(C(=O)O)CCCC5)c4)C3)CC2)n1.
What is the InChIKey of 1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is OXOVENFRKXBESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O4/c1-19(37)32-23-4-10-36(33-23)25(40)35-12-8-26(9-13-35)7-11-34(18-26)17-20-14-21(16-22(15-20)28(29,30)31)27(24(38)39)5-2-3-6-27/h4,10,14-16H,2-3,5-9,11-13,17-18H2,1H3,(H,38,39)(H,32,33,37).
What are the key properties of 1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid?
1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 561.61 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[8-(3-acetamidopyrazole-1-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 135387688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).