tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C25H27ClF5N3O4S — CID 169124950

IUPACtert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=[S@](C)(=O)c1cccc(NC(=O)c2cc(Cl)c(C(F)(F)F)cc2N2CCC(F)(F)CC2)c1
InChIInChI=1S/C25H27ClF5N3O4S/c1-23(2,3)38-22(36)33-39(4,37)16-7-5-6-15(12-16)32-21(35)17-13-19(26)18(25(29,30)31)14-20(17)34-10-8-24(27,28)9-11-34/h5-7,12-14H,8-11H2,1-4H3,(H,32,35)/t39-/m1/s1
InChIKeyINOOBPFLLWVESQ-LDLOPFEMSA-N
MW596.02 g/mol
LogP7.24
Rot. Bonds4

About tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 169124950) has the molecular formula C25H27ClF5N3O4S and a molecular weight of 596.02 g/mol. Its IUPAC name is tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID169124950
Molecular FormulaC25H27ClF5N3O4S
Molecular Weight596.02 g/mol
Exact Mass595.13
IUPAC Nametert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=[S@](C)(=O)c1cccc(NC(=O)c2cc(Cl)c(C(F)(F)F)cc2N2CCC(F)(F)CC2)c1
InChIInChI=1S/C25H27ClF5N3O4S/c1-23(2,3)38-22(36)33-39(4,37)16-7-5-6-15(12-16)32-21(35)17-13-19(26)18(25(29,30)31)14-20(17)34-10-8-24(27,28)9-11-34/h5-7,12-14H,8-11H2,1-4H3,(H,32,35)/t39-/m1/s1
InChIKeyINOOBPFLLWVESQ-LDLOPFEMSA-N
XLogP7.24
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.02
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124053
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124923
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124418
tert-butyl N-[[3-[[6-chloro-3-(4-fluoro-4-methylazepan-1-yl)-5-methylpyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 176746769
CID 176694441
CID 176694441
5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide
CID 169124115
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124887
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(5-fluoro-2-pyridinyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124361
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-5-(3,4-difluorophenyl)-4-methylpyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124866
3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 169124694
N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide
CID 171071935
2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169124186

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 169124950) is tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=[S@](C)(=O)c1cccc(NC(=O)c2cc(Cl)c(C(F)(F)F)cc2N2CCC(F)(F)CC2)c1.
What is the InChIKey of tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is INOOBPFLLWVESQ-LDLOPFEMSA-N. The full InChI is InChI=1S/C25H27ClF5N3O4S/c1-23(2,3)38-22(36)33-39(4,37)16-7-5-6-15(12-16)32-21(35)17-13-19(26)18(25(29,30)31)14-20(17)34-10-8-24(27,28)9-11-34/h5-7,12-14H,8-11H2,1-4H3,(H,32,35)/t39-/m1/s1.
What are the key properties of tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 596.02 g/mol, XLogP of 7.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 169124950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).