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

C21H25ClF3N5O3S — CID 139413341

IUPACN-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C21H25ClF3N5O3S/c1-34(32,33)27-18-3-8-30(26-18)19(31)28-9-5-20(6-10-28)4-2-7-29(20)14-15-11-16(21(23,24)25)13-17(22)12-15/h3,8,11-13H,2,4-7,9-10,14H2,1H3,(H,26,27)
InChIKeyWIUSYWWAZRYBMB-UHFFFAOYSA-N
MW519.98 g/mol
LogP4.03
Rot. Bonds4

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

N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 139413341) has the molecular formula C21H25ClF3N5O3S and a molecular weight of 519.98 g/mol. Its IUPAC name is N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID139413341
Molecular FormulaC21H25ClF3N5O3S
Molecular Weight519.98 g/mol
Exact Mass519.13
IUPAC NameN-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C21H25ClF3N5O3S/c1-34(32,33)27-18-3-8-30(26-18)19(31)28-9-5-20(6-10-28)4-2-7-29(20)14-15-11-16(21(23,24)25)13-17(22)12-15/h3,8,11-13H,2,4-7,9-10,14H2,1H3,(H,26,27)
InChIKeyWIUSYWWAZRYBMB-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 139413341) is N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is WIUSYWWAZRYBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O3S/c1-34(32,33)27-18-3-8-30(26-18)19(31)28-9-5-20(6-10-28)4-2-7-29(20)14-15-11-16(21(23,24)25)13-17(22)12-15/h3,8,11-13H,2,4-7,9-10,14H2,1H3,(H,26,27).
What are the key properties of N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 519.98 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 139413341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).