(2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C20H27F3N4O5S — CID 67410564

IUPAC(2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)NCC2CCNCC2)C1
InChIInChI=1S/C20H27F3N4O5S/c1-14(28)26-10-11-27(18(13-26)19(29)25-12-15-6-8-24-9-7-15)33(30,31)17-4-2-16(3-5-17)32-20(21,22)23/h2-5,15,18,24H,6-13H2,1H3,(H,25,29)/t18-/m1/s1
InChIKeySZIUNVVTPSJUDG-GOSISDBHSA-N
MW492.52 g/mol
LogP0.92
Rot. Bonds6

About (2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67410564) has the molecular formula C20H27F3N4O5S and a molecular weight of 492.52 g/mol. Its IUPAC name is (2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67410564
Molecular FormulaC20H27F3N4O5S
Molecular Weight492.52 g/mol
Exact Mass492.17
IUPAC Name(2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)NCC2CCNCC2)C1
InChIInChI=1S/C20H27F3N4O5S/c1-14(28)26-10-11-27(18(13-26)19(29)25-12-15-6-8-24-9-7-15)33(30,31)17-4-2-16(3-5-17)32-20(21,22)23/h2-5,15,18,24H,6-13H2,1H3,(H,25,29)/t18-/m1/s1
InChIKeySZIUNVVTPSJUDG-GOSISDBHSA-N
XLogP0.92
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755
(2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408733
(2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410368
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 59703777
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870
4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67408925
(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67407448
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106
4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67407732
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67410564) is (2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H](C(=O)NCC2CCNCC2)C1.
What is the InChIKey of (2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is SZIUNVVTPSJUDG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27F3N4O5S/c1-14(28)26-10-11-27(18(13-26)19(29)25-12-15-6-8-24-9-7-15)33(30,31)17-4-2-16(3-5-17)32-20(21,22)23/h2-5,15,18,24H,6-13H2,1H3,(H,25,29)/t18-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67410564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).