tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate

C37H49F3N6O6S — CID 135388514

IUPACtert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate
SMILESCOc1ccc(CN(CCCC(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc2CN2CCCC23CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC3)cc1
InChIInChI=1S/C37H49F3N6O6S/c1-35(2,3)52-33(47)8-6-19-44(25-27-9-13-30(51-4)14-10-27)31-24-29(37(38,39)40)12-11-28(31)26-45-20-7-16-36(45)17-22-43(23-18-36)34(48)46-21-15-32(41-46)42-53(5,49)50/h9-15,21,24H,6-8,16-20,22-23,25-26H2,1-5H3,(H,41,42)
InChIKeyZFQUKCCTVNIBJX-UHFFFAOYSA-N
MW762.90 g/mol
LogP6.51
Rot. Bonds12

About tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate

tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate (PubChem CID 135388514) has the molecular formula C37H49F3N6O6S and a molecular weight of 762.90 g/mol. Its IUPAC name is tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate
PubChem CID135388514
Molecular FormulaC37H49F3N6O6S
Molecular Weight762.90 g/mol
Exact Mass762.34
IUPAC Nametert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate
SMILESCOc1ccc(CN(CCCC(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc2CN2CCCC23CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC3)cc1
InChIInChI=1S/C37H49F3N6O6S/c1-35(2,3)52-33(47)8-6-19-44(25-27-9-13-30(51-4)14-10-27)31-24-29(37(38,39)40)12-11-28(31)26-45-20-7-16-36(45)17-22-43(23-18-36)34(48)46-21-15-32(41-46)42-53(5,49)50/h9-15,21,24H,6-8,16-20,22-23,25-26H2,1-5H3,(H,41,42)
InChIKeyZFQUKCCTVNIBJX-UHFFFAOYSA-N
XLogP6.51
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate with MolForge

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Related Compounds

N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413315
N-[1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413341
N-[1-[1-[[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413412
4-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-methyl-5-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 162617549
N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
CID 135332146
N-[1-[1-[(3-chlorophenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413351
N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 142482945
[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158039566
[1-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315620
N-[1-[4-[[2-(azetidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413173
N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 145315689
1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid
CID 147678003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate?
The IUPAC name of tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate (CID 135388514) is tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate is COc1ccc(CN(CCCC(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc2CN2CCCC23CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC3)cc1.
What is the InChIKey of tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate?
The InChIKey is ZFQUKCCTVNIBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F3N6O6S/c1-35(2,3)52-33(47)8-6-19-44(25-27-9-13-30(51-4)14-10-27)31-24-29(37(38,39)40)12-11-28(31)26-45-20-7-16-36(45)17-22-43(23-18-36)34(48)46-21-15-32(41-46)42-53(5,49)50/h9-15,21,24H,6-8,16-20,22-23,25-26H2,1-5H3,(H,41,42).
What are the key properties of tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate?
tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate has a molecular weight of 762.90 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 135388514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).