1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide

C21H23ClF3N5O2 — CID 135384380

IUPAC1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)CC2)n1
InChIInChI=1S/C21H23ClF3N5O2/c22-15-1-2-16(21(23,24)25)14(11-15)12-28-8-4-20(13-28)5-9-29(10-6-20)19(32)30-7-3-17(27-30)18(26)31/h1-3,7,11H,4-6,8-10,12-13H2,(H2,26,31)
InChIKeyGGBYNCPPPDSAOL-UHFFFAOYSA-N
MW469.90 g/mol
LogP3.61
Rot. Bonds3

About 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide

1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide (PubChem CID 135384380) has the molecular formula C21H23ClF3N5O2 and a molecular weight of 469.90 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
PubChem CID135384380
Molecular FormulaC21H23ClF3N5O2
Molecular Weight469.90 g/mol
Exact Mass469.15
IUPAC Name1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)CC2)n1
InChIInChI=1S/C21H23ClF3N5O2/c22-15-1-2-16(21(23,24)25)14(11-15)12-28-8-4-20(13-28)5-9-29(10-6-20)19(32)30-7-3-17(27-30)18(26)31/h1-3,7,11H,4-6,8-10,12-13H2,(H2,26,31)
InChIKeyGGBYNCPPPDSAOL-UHFFFAOYSA-N
XLogP3.61
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide (CID 135384380) is 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide is NC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)CC2)n1.
What is the InChIKey of 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide?
The InChIKey is GGBYNCPPPDSAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2/c22-15-1-2-16(21(23,24)25)14(11-15)12-28-8-4-20(13-28)5-9-29(10-6-20)19(32)30-7-3-17(27-30)18(26)31/h1-3,7,11H,4-6,8-10,12-13H2,(H2,26,31).
What are the key properties of 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide?
1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide has a molecular weight of 469.90 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide is sourced from PubChem (CID 135384380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).