N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide

C21H25ClF3N5O3S — CID 135375601

IUPACN-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(C(F)(F)F)c4)C3)CC2)c1
InChIInChI=1S/C21H25ClF3N5O3S/c1-34(32,33)27-18-11-26-30(13-18)19(31)29-6-3-20(4-7-29)2-5-28(14-20)12-15-8-16(21(23,24)25)10-17(22)9-15/h8-11,13,27H,2-7,12,14H2,1H3
InChIKeyLFJMDFXFAZEMHG-UHFFFAOYSA-N
MW519.98 g/mol
LogP3.88
Rot. Bonds4

About N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide

N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide (PubChem CID 135375601) has the molecular formula C21H25ClF3N5O3S and a molecular weight of 519.98 g/mol. Its IUPAC name is N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide
PubChem CID135375601
Molecular FormulaC21H25ClF3N5O3S
Molecular Weight519.98 g/mol
Exact Mass519.13
IUPAC NameN-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(C(F)(F)F)c4)C3)CC2)c1
InChIInChI=1S/C21H25ClF3N5O3S/c1-34(32,33)27-18-11-26-30(13-18)19(31)29-6-3-20(4-7-29)2-5-28(14-20)12-15-8-16(21(23,24)25)10-17(22)9-15/h8-11,13,27H,2-7,12,14H2,1H3
InChIKeyLFJMDFXFAZEMHG-UHFFFAOYSA-N
XLogP3.88
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10323038, Example 275
CID 135375634
US10323038, Example 277
CID 135375750
US10323038, Example 293
CID 135375789
US10323038, Example 292
CID 135375873
US10323038, Example 188
CID 135375640
US10323038, Example 221
CID 135375679
US10323038, Example 187
CID 135375682
US10323038, Example 8
CID 135375698
US10323038, Example 7
CID 135375909
US10323038, Example 6
CID 135375930
US10323038, Example 186
CID 135375938
N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 135375518

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide (CID 135375601) is N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide is CS(=O)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(C(F)(F)F)c4)C3)CC2)c1.
What is the InChIKey of N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide?
The InChIKey is LFJMDFXFAZEMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O3S/c1-34(32,33)27-18-11-26-30(13-18)19(31)29-6-3-20(4-7-29)2-5-28(14-20)12-15-8-16(21(23,24)25)10-17(22)9-15/h8-11,13,27H,2-7,12,14H2,1H3.
What are the key properties of N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide?
N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide has a molecular weight of 519.98 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 135375601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).