N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

C19H23F3N4O3S — CID 20855612

IUPACN-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H23F3N4O3S/c1-12-17(13(2)25(3)24-12)30(28,29)26-9-5-6-14(11-26)18(27)23-16-8-4-7-15(10-16)19(20,21)22/h4,7-8,10,14H,5-6,9,11H2,1-3H3,(H,23,27)
InChIKeyYHHSJCOFVWGTCF-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.10
Rot. Bonds4

About N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 20855612) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID20855612
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC NameN-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H23F3N4O3S/c1-12-17(13(2)25(3)24-12)30(28,29)26-9-5-6-14(11-26)18(27)23-16-8-4-7-15(10-16)19(20,21)22/h4,7-8,10,14H,5-6,9,11H2,1-3H3,(H,23,27)
InChIKeyYHHSJCOFVWGTCF-UHFFFAOYSA-N
XLogP3.10
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 20855612) is N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is YHHSJCOFVWGTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3S/c1-12-17(13(2)25(3)24-12)30(28,29)26-9-5-6-14(11-26)18(27)23-16-8-4-7-15(10-16)19(20,21)22/h4,7-8,10,14H,5-6,9,11H2,1-3H3,(H,23,27).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 444.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 20855612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).