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

C20H23ClF3N5O3S — CID 135375518

IUPACN-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)C2)c1
InChIInChI=1S/C20H23ClF3N5O3S/c1-33(31,32)26-16-9-25-29(11-16)18(30)28-7-5-19(13-28)4-6-27(12-19)10-14-8-15(21)2-3-17(14)20(22,23)24/h2-3,8-9,11,26H,4-7,10,12-13H2,1H3
InChIKeyWAUVIRSEHNFUMF-UHFFFAOYSA-N
MW505.95 g/mol
LogP3.49
Rot. Bonds4

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

N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide (PubChem CID 135375518) has the molecular formula C20H23ClF3N5O3S and a molecular weight of 505.95 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]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide
PubChem CID135375518
Molecular FormulaC20H23ClF3N5O3S
Molecular Weight505.95 g/mol
Exact Mass505.12
IUPAC NameN-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)C2)c1
InChIInChI=1S/C20H23ClF3N5O3S/c1-33(31,32)26-16-9-25-29(11-16)18(30)28-7-5-19(13-28)4-6-27(12-19)10-14-8-15(21)2-3-17(14)20(22,23)24/h2-3,8-9,11,26H,4-7,10,12-13H2,1H3
InChIKeyWAUVIRSEHNFUMF-UHFFFAOYSA-N
XLogP3.49
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]methanesulfonamide?
The IUPAC name of N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide (CID 135375518) is N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide.
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]methanesulfonamide?
The canonical SMILES for N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide is CS(=O)(=O)Nc1cnn(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]methanesulfonamide?
The InChIKey is WAUVIRSEHNFUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O3S/c1-33(31,32)26-16-9-25-29(11-16)18(30)28-7-5-19(13-28)4-6-27(12-19)10-14-8-15(21)2-3-17(14)20(22,23)24/h2-3,8-9,11,26H,4-7,10,12-13H2,1H3.
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]methanesulfonamide?
N-[1-[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide has a molecular weight of 505.95 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]methanesulfonamide is sourced from PubChem (CID 135375518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).