4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

C18H18Cl2F3N5O4S — CID 59862729

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(NC1CCN(S(=O)(=O)CC(F)(F)F)CC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl2F3N5O4S/c19-11-2-1-3-12(20)14(11)16(29)26-13-8-24-27-15(13)17(30)25-10-4-6-28(7-5-10)33(31,32)9-18(21,22)23/h1-3,8,10H,4-7,9H2,(H,24,27)(H,25,30)(H,26,29)
InChIKeyDDHKRCYHWFPBNX-UHFFFAOYSA-N
MW528.34 g/mol
LogP3.06
Rot. Bonds6

About 4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide (PubChem CID 59862729) has the molecular formula C18H18Cl2F3N5O4S and a molecular weight of 528.34 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
PubChem CID59862729
Molecular FormulaC18H18Cl2F3N5O4S
Molecular Weight528.34 g/mol
Exact Mass527.04
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(NC1CCN(S(=O)(=O)CC(F)(F)F)CC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl2F3N5O4S/c19-11-2-1-3-12(20)14(11)16(29)26-13-8-24-27-15(13)17(30)25-10-4-6-28(7-5-10)33(31,32)9-18(21,22)23/h1-3,8,10H,4-7,9H2,(H,24,27)(H,25,30)(H,26,29)
InChIKeyDDHKRCYHWFPBNX-UHFFFAOYSA-N
XLogP3.06
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.34
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide (CID 59862729) is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide is O=C(NC1CCN(S(=O)(=O)CC(F)(F)F)CC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is DDHKRCYHWFPBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F3N5O4S/c19-11-2-1-3-12(20)14(11)16(29)26-13-8-24-27-15(13)17(30)25-10-4-6-28(7-5-10)33(31,32)9-18(21,22)23/h1-3,8,10H,4-7,9H2,(H,24,27)(H,25,30)(H,26,29).
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide?
4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 528.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 59862729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).