1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide

C18H18F6N4O3S — CID 24895536

IUPAC1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H18F6N4O3S/c1-27-14(10-15(26-27)18(22,23)24)16(29)25-12-2-4-13(5-3-12)32(30,31)28-8-6-11(7-9-28)17(19,20)21/h2-5,10-11H,6-9H2,1H3,(H,25,29)
InChIKeyJPXHCKGNGWYDAP-UHFFFAOYSA-N
MW484.42 g/mol
LogP3.65
Rot. Bonds4

About 1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide

1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide (PubChem CID 24895536) has the molecular formula C18H18F6N4O3S and a molecular weight of 484.42 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide
PubChem CID24895536
Molecular FormulaC18H18F6N4O3S
Molecular Weight484.42 g/mol
Exact Mass484.10
IUPAC Name1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H18F6N4O3S/c1-27-14(10-15(26-27)18(22,23)24)16(29)25-12-2-4-13(5-3-12)32(30,31)28-8-6-11(7-9-28)17(19,20)21/h2-5,10-11H,6-9H2,1H3,(H,25,29)
InChIKeyJPXHCKGNGWYDAP-UHFFFAOYSA-N
XLogP3.65
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide (CID 24895536) is 1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide?
The InChIKey is JPXHCKGNGWYDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4O3S/c1-27-14(10-15(26-27)18(22,23)24)16(29)25-12-2-4-13(5-3-12)32(30,31)28-8-6-11(7-9-28)17(19,20)21/h2-5,10-11H,6-9H2,1H3,(H,25,29).
What are the key properties of 1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide?
1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide has a molecular weight of 484.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-N-[4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 24895536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).