tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate

C27H33F4N5O6S — CID 157234130

IUPACtert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)N(Cc2ccc(C(=O)NNC(=O)CCC(F)F)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C27H33F4N5O6S/c1-27(2,3)42-26(39)34-11-13-35(14-12-34)43(40,41)36(21-6-4-5-20(28)16-21)17-19-8-7-18(15-22(19)29)25(38)33-32-24(37)10-9-23(30)31/h4-8,15-16,23H,9-14,17H2,1-3H3,(H,32,37)(H,33,38)
InChIKeyAULCDGLJIFHGNQ-UHFFFAOYSA-N
MW631.65 g/mol
LogP3.58
Rot. Bonds9

About tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate (PubChem CID 157234130) has the molecular formula C27H33F4N5O6S and a molecular weight of 631.65 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
PubChem CID157234130
Molecular FormulaC27H33F4N5O6S
Molecular Weight631.65 g/mol
Exact Mass631.21
IUPAC Nametert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)N(Cc2ccc(C(=O)NNC(=O)CCC(F)F)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C27H33F4N5O6S/c1-27(2,3)42-26(39)34-11-13-35(14-12-34)43(40,41)36(21-6-4-5-20(28)16-21)17-19-8-7-18(15-22(19)29)25(38)33-32-24(37)10-9-23(30)31/h4-8,15-16,23H,9-14,17H2,1-3H3,(H,32,37)(H,33,38)
InChIKeyAULCDGLJIFHGNQ-UHFFFAOYSA-N
XLogP3.58
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.65
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 140894958
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
CID 126507841
tert-butyl 4-[[4-[ethylsulfonyl-[(2-fluoro-4-methoxycarbonylphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 126507035
tert-butyl 4-[(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
CID 126508345
N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide
CID 126508243
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 140894904
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
CID 155684708
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-(3-fluorophenyl)carbamoyl]azetidine-1-carboxylate
CID 126544327
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)morpholine-4-carboxamide
CID 140894938

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate (CID 157234130) is tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)N(Cc2ccc(C(=O)NNC(=O)CCC(F)F)cc2F)c2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate?
The InChIKey is AULCDGLJIFHGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N5O6S/c1-27(2,3)42-26(39)34-11-13-35(14-12-34)43(40,41)36(21-6-4-5-20(28)16-21)17-19-8-7-18(15-22(19)29)25(38)33-32-24(37)10-9-23(30)31/h4-8,15-16,23H,9-14,17H2,1-3H3,(H,32,37)(H,33,38).
What are the key properties of tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate has a molecular weight of 631.65 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(4,4-difluorobutanoylamino)carbamoyl]-2-fluorophenyl]methyl-(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 157234130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).