N-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide

C20H23ClF3N5O3S — CID 135375750

IUPACN-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)c1
InChIInChI=1S/C20H23ClF3N5O3S/c1-33(31,32)26-16-9-25-29(11-16)18(30)28-6-4-19(5-7-28)12-27(13-19)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
InChIKeySFSKSZQCXKJYJJ-UHFFFAOYSA-N
MW505.95 g/mol
LogP3.49
Rot. Bonds4

About N-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide

N-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide (PubChem CID 135375750) has the molecular formula C20H23ClF3N5O3S and a molecular weight of 505.95 g/mol. Its IUPAC name is N-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide
PubChem CID135375750
Molecular FormulaC20H23ClF3N5O3S
Molecular Weight505.95 g/mol
Exact Mass505.12
IUPAC NameN-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)c1
InChIInChI=1S/C20H23ClF3N5O3S/c1-33(31,32)26-16-9-25-29(11-16)18(30)28-6-4-19(5-7-28)12-27(13-19)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
InChIKeySFSKSZQCXKJYJJ-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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Related Compounds

US10323038, Example 70
CID 135375561
US10323038, Example 297
CID 135375601
US10323038, Example 275
CID 135375634
US10323038, Example 293
CID 135375789
US10323038, Example 292
CID 135375873
US11149037, Example 184
CID 146459040
US10323038, Example 221
CID 135375679
US10323038, Example 24
CID 135375695
US10323038, Example 8
CID 135375698
US10323038, Example 7
CID 135375909
US10323038, Example 34
CID 135375927
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-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide (CID 135375750) is N-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide is CS(=O)(=O)Nc1cnn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)c1.
What is the InChIKey of N-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide?
The InChIKey is SFSKSZQCXKJYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O3S/c1-33(31,32)26-16-9-25-29(11-16)18(30)28-6-4-19(5-7-28)12-27(13-19)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-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide?
N-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-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-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 135375750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).