1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide

C21H24F3N5O2 — CID 135384237

IUPAC1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(C(F)(F)F)c4)C3)CC2)n1
InChIInChI=1S/C21H24F3N5O2/c22-21(23,24)16-3-1-2-15(12-16)13-27-9-5-20(14-27)6-10-28(11-7-20)19(31)29-8-4-17(26-29)18(25)30/h1-4,8,12H,5-7,9-11,13-14H2,(H2,25,30)
InChIKeyTZLJRQJNDWCMME-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.96
Rot. Bonds3

About 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide

1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide (PubChem CID 135384237) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
PubChem CID135384237
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(C(F)(F)F)c4)C3)CC2)n1
InChIInChI=1S/C21H24F3N5O2/c22-21(23,24)16-3-1-2-15(12-16)13-27-9-5-20(14-27)6-10-28(11-7-20)19(31)29-8-4-17(26-29)18(25)30/h1-4,8,12H,5-7,9-11,13-14H2,(H2,25,30)
InChIKeyTZLJRQJNDWCMME-UHFFFAOYSA-N
XLogP2.96
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide (CID 135384237) is 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide is NC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(C(F)(F)F)c4)C3)CC2)n1.
What is the InChIKey of 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide?
The InChIKey is TZLJRQJNDWCMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c22-21(23,24)16-3-1-2-15(12-16)13-27-9-5-20(14-27)6-10-28(11-7-20)19(31)29-8-4-17(26-29)18(25)30/h1-4,8,12H,5-7,9-11,13-14H2,(H2,25,30).
What are the key properties of 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide?
1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide is sourced from PubChem (CID 135384237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).