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

C18H20F3N5O4S — CID 23161099

IUPAC4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1cccc(C2(C(=O)NS(N)(=O)=O)CCN(c3nccc(C(F)(F)F)n3)CC2)c1
InChIInChI=1S/C18H20F3N5O4S/c1-30-13-4-2-3-12(11-13)17(15(27)25-31(22,28)29)6-9-26(10-7-17)16-23-8-5-14(24-16)18(19,20)21/h2-5,8,11H,6-7,9-10H2,1H3,(H,25,27)(H2,22,28,29)
InChIKeyQADYDRSXLFSJDN-UHFFFAOYSA-N
MW459.45 g/mol
LogP1.36
Rot. Bonds5

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

4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 23161099) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID23161099
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC Name4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1cccc(C2(C(=O)NS(N)(=O)=O)CCN(c3nccc(C(F)(F)F)n3)CC2)c1
InChIInChI=1S/C18H20F3N5O4S/c1-30-13-4-2-3-12(11-13)17(15(27)25-31(22,28)29)6-9-26(10-7-17)16-23-8-5-14(24-16)18(19,20)21/h2-5,8,11H,6-7,9-10H2,1H3,(H,25,27)(H2,22,28,29)
InChIKeyQADYDRSXLFSJDN-UHFFFAOYSA-N
XLogP1.36
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 23161099) is 4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is COc1cccc(C2(C(=O)NS(N)(=O)=O)CCN(c3nccc(C(F)(F)F)n3)CC2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is QADYDRSXLFSJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O4S/c1-30-13-4-2-3-12(11-13)17(15(27)25-31(22,28)29)6-9-26(10-7-17)16-23-8-5-14(24-16)18(19,20)21/h2-5,8,11H,6-7,9-10H2,1H3,(H,25,27)(H2,22,28,29).
What are the key properties of 4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N-sulfamoyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 23161099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).