tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate

C23H25F4N3O6S — CID 146301498

IUPACtert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)C(CO)C1
InChIInChI=1S/C23H25F4N3O6S/c1-23(2,3)36-22(33)29-6-7-30(15(11-29)12-31)37(34,35)19-8-13(4-5-16(19)24)21(32)28-14-9-17(25)20(27)18(26)10-14/h4-5,8-10,15,31H,6-7,11-12H2,1-3H3,(H,28,32)
InChIKeyXQRBFMIAZNYPDC-UHFFFAOYSA-N
MW547.53 g/mol
LogP3.10
Rot. Bonds5

About tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 146301498) has the molecular formula C23H25F4N3O6S and a molecular weight of 547.53 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID146301498
Molecular FormulaC23H25F4N3O6S
Molecular Weight547.53 g/mol
Exact Mass547.14
IUPAC Nametert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)C(CO)C1
InChIInChI=1S/C23H25F4N3O6S/c1-23(2,3)36-22(33)29-6-7-30(15(11-29)12-31)37(34,35)19-8-13(4-5-16(19)24)21(32)28-14-9-17(25)20(27)18(26)10-14/h4-5,8-10,15,31H,6-7,11-12H2,1-3H3,(H,28,32)
InChIKeyXQRBFMIAZNYPDC-UHFFFAOYSA-N
XLogP3.10
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 146301249
tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate
CID 146304028
tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 130397517
[(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid
CID 146301412
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118404422
4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 118230075
tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 71166027
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 146301441
N-(3-chloro-4,5-difluorophenyl)-4-fluoro-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide;4-fluoro-3-(3-fluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide;4-fluoro-3-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167652341
tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 130425142

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate (CID 146301498) is tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)C(CO)C1.
What is the InChIKey of tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is XQRBFMIAZNYPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O6S/c1-23(2,3)36-22(33)29-6-7-30(15(11-29)12-31)37(34,35)19-8-13(4-5-16(19)24)21(32)28-14-9-17(25)20(27)18(26)10-14/h4-5,8-10,15,31H,6-7,11-12H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 547.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 146301498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).