N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C20H24F4N4O2S — CID 130313304

IUPACN-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCS(=O)N1CCC(CCN(Cc2ccccc2F)C(=O)c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C20H24F4N4O2S/c1-31(30)28-10-7-14(8-11-28)6-9-27(13-15-4-2-3-5-16(15)21)19(29)17-12-18(26-25-17)20(22,23)24/h2-5,12,14H,6-11,13H2,1H3,(H,25,26)
InChIKeyMBDCXJCMLHVDHJ-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.61
Rot. Bonds7

About N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 130313304) has the molecular formula C20H24F4N4O2S and a molecular weight of 460.50 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID130313304
Molecular FormulaC20H24F4N4O2S
Molecular Weight460.50 g/mol
Exact Mass460.16
IUPAC NameN-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCS(=O)N1CCC(CCN(Cc2ccccc2F)C(=O)c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C20H24F4N4O2S/c1-31(30)28-10-7-14(8-11-28)6-9-27(13-15-4-2-3-5-16(15)21)19(29)17-12-18(26-25-17)20(22,23)24/h2-5,12,14H,6-11,13H2,1H3,(H,25,26)
InChIKeyMBDCXJCMLHVDHJ-UHFFFAOYSA-N
XLogP3.61
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 130313304) is N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is CS(=O)N1CCC(CCN(Cc2ccccc2F)C(=O)c2cc(C(F)(F)F)[nH]n2)CC1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is MBDCXJCMLHVDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N4O2S/c1-31(30)28-10-7-14(8-11-28)6-9-27(13-15-4-2-3-5-16(15)21)19(29)17-12-18(26-25-17)20(22,23)24/h2-5,12,14H,6-11,13H2,1H3,(H,25,26).
What are the key properties of N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-N-[2-(1-methylsulfinylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 130313304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).