1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide

C22H31ClF3N3O3S — CID 25162319

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide
SMILESCC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC(C)(C)N1
InChIInChI=1S/C22H31ClF3N3O3S/c1-20(2)12-15(13-21(3,4)28-20)27-19(30)14-7-9-29(10-8-14)33(31,32)16-5-6-18(23)17(11-16)22(24,25)26/h5-6,11,14-15,28H,7-10,12-13H2,1-4H3,(H,27,30)
InChIKeyBYFFDGNXKNBFQS-UHFFFAOYSA-N
MW510.02 g/mol
LogP4.18
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide (PubChem CID 25162319) has the molecular formula C22H31ClF3N3O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide
PubChem CID25162319
Molecular FormulaC22H31ClF3N3O3S
Molecular Weight510.02 g/mol
Exact Mass509.17
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide
SMILESCC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC(C)(C)N1
InChIInChI=1S/C22H31ClF3N3O3S/c1-20(2)12-15(13-21(3,4)28-20)27-19(30)14-7-9-29(10-8-14)33(31,32)16-5-6-18(23)17(11-16)22(24,25)26/h5-6,11,14-15,28H,7-10,12-13H2,1-4H3,(H,27,30)
InChIKeyBYFFDGNXKNBFQS-UHFFFAOYSA-N
XLogP4.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide (CID 25162319) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide is CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC(C)(C)N1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide?
The InChIKey is BYFFDGNXKNBFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClF3N3O3S/c1-20(2)12-15(13-21(3,4)28-20)27-19(30)14-7-9-29(10-8-14)33(31,32)16-5-6-18(23)17(11-16)22(24,25)26/h5-6,11,14-15,28H,7-10,12-13H2,1-4H3,(H,27,30).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide has a molecular weight of 510.02 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 25162319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).