N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

C22H28F3N5O4S — CID 23161090

IUPACN-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)NC(C)(C)C)CCN(c3nccc(C(F)(F)F)n3)CC2)c1
InChIInChI=1S/C22H28F3N5O4S/c1-20(2,3)29-35(32,33)28-18(31)21(15-6-5-7-16(14-15)34-4)9-12-30(13-10-21)19-26-11-8-17(27-19)22(23,24)25/h5-8,11,14,29H,9-10,12-13H2,1-4H3,(H,28,31)
InChIKeyGFXGBYCCDSTTNR-UHFFFAOYSA-N
MW515.56 g/mol
LogP2.79
Rot. Bonds6

About N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 23161090) has the molecular formula C22H28F3N5O4S and a molecular weight of 515.56 g/mol. Its IUPAC name is N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID23161090
Molecular FormulaC22H28F3N5O4S
Molecular Weight515.56 g/mol
Exact Mass515.18
IUPAC NameN-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)NC(C)(C)C)CCN(c3nccc(C(F)(F)F)n3)CC2)c1
InChIInChI=1S/C22H28F3N5O4S/c1-20(2,3)29-35(32,33)28-18(31)21(15-6-5-7-16(14-15)34-4)9-12-30(13-10-21)19-26-11-8-17(27-19)22(23,24)25/h5-8,11,14,29H,9-10,12-13H2,1-4H3,(H,28,31)
InChIKeyGFXGBYCCDSTTNR-UHFFFAOYSA-N
XLogP2.79
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 23161090) is N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is COc1cccc(C2(C(=O)NS(=O)(=O)NC(C)(C)C)CCN(c3nccc(C(F)(F)F)n3)CC2)c1.
What is the InChIKey of N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is GFXGBYCCDSTTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O4S/c1-20(2,3)29-35(32,33)28-18(31)21(15-6-5-7-16(14-15)34-4)9-12-30(13-10-21)19-26-11-8-17(27-19)22(23,24)25/h5-8,11,14,29H,9-10,12-13H2,1-4H3,(H,28,31).
What are the key properties of N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 515.56 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylsulfamoyl)-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 23161090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).