N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

C22H25ClF3N5O2 — CID 135375561

IUPACN-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)C2)c1
InChIInChI=1S/C22H25ClF3N5O2/c1-15(32)28(2)18-10-27-31(12-18)20(33)30-8-6-21(14-30)5-7-29(13-21)11-16-9-17(23)3-4-19(16)22(24,25)26/h3-4,9-10,12H,5-8,11,13-14H2,1-2H3
InChIKeyKBZRPNBJDXILRN-UHFFFAOYSA-N
MW483.92 g/mol
LogP4.10
Rot. Bonds3

About N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (PubChem CID 135375561) has the molecular formula C22H25ClF3N5O2 and a molecular weight of 483.92 g/mol. Its IUPAC name is N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
PubChem CID135375561
Molecular FormulaC22H25ClF3N5O2
Molecular Weight483.92 g/mol
Exact Mass483.16
IUPAC NameN-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)C2)c1
InChIInChI=1S/C22H25ClF3N5O2/c1-15(32)28(2)18-10-27-31(12-18)20(33)30-8-6-21(14-30)5-7-29(13-21)11-16-9-17(23)3-4-19(16)22(24,25)26/h3-4,9-10,12H,5-8,11,13-14H2,1-2H3
InChIKeyKBZRPNBJDXILRN-UHFFFAOYSA-N
XLogP4.10
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (CID 135375561) is N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is CC(=O)N(C)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)C2)c1.
What is the InChIKey of N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The InChIKey is KBZRPNBJDXILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O2/c1-15(32)28(2)18-10-27-31(12-18)20(33)30-8-6-21(14-30)5-7-29(13-21)11-16-9-17(23)3-4-19(16)22(24,25)26/h3-4,9-10,12H,5-8,11,13-14H2,1-2H3.
What are the key properties of N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide has a molecular weight of 483.92 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 135375561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).