tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate

C23H24ClF3N2O5S — CID 130397517

IUPACtert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CC1
InChIInChI=1S/C23H24ClF3N2O5S/c1-23(2,3)34-22(31)29-8-6-15(7-9-29)35(32,33)19-10-13(4-5-16(19)24)21(30)28-14-11-17(25)20(27)18(26)12-14/h4-5,10-12,15H,6-9H2,1-3H3,(H,28,30)
InChIKeyTZYDZCDQHUTWKL-UHFFFAOYSA-N
MW532.97 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate

tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 130397517) has the molecular formula C23H24ClF3N2O5S and a molecular weight of 532.97 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
PubChem CID130397517
Molecular FormulaC23H24ClF3N2O5S
Molecular Weight532.97 g/mol
Exact Mass532.10
IUPAC Nametert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CC1
InChIInChI=1S/C23H24ClF3N2O5S/c1-23(2,3)34-22(31)29-8-6-15(7-9-29)35(32,33)19-10-13(4-5-16(19)24)21(30)28-14-11-17(25)20(27)18(26)12-14/h4-5,10-12,15H,6-9H2,1-3H3,(H,28,30)
InChIKeyTZYDZCDQHUTWKL-UHFFFAOYSA-N
XLogP5.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.97
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 130425142
4-chloro-3-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397526
tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 146301249
[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylcyclohexyl] (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 169426164
4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
4-chloro-3-(3-hydroxycyclohexyl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425110
tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate
CID 146301240
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate
CID 146301498
methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate
CID 130397597
4-chloro-3-[[(6S,8R)-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 154959468
methyl N-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl]carbamate
CID 130402119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate (CID 130397517) is tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is TZYDZCDQHUTWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O5S/c1-23(2,3)34-22(31)29-8-6-15(7-9-29)35(32,33)19-10-13(4-5-16(19)24)21(30)28-14-11-17(25)20(27)18(26)12-14/h4-5,10-12,15H,6-9H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate?
tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 532.97 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 130397517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).