N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

C21H18ClF3N4O4S — CID 3441150

IUPACN-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cccnc2Cl)n1
InChIInChI=1S/C21H18ClF3N4O4S/c1-33-16-8-3-2-6-13(16)15-12-17(21(23,24)25)29-20(28-15)34(31,32)11-5-9-18(30)27-14-7-4-10-26-19(14)22/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,27,30)
InChIKeyRGEBHFBBSLVSRR-UHFFFAOYSA-N
MW514.91 g/mol
LogP4.41
Rot. Bonds8

About N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 3441150) has the molecular formula C21H18ClF3N4O4S and a molecular weight of 514.91 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID3441150
Molecular FormulaC21H18ClF3N4O4S
Molecular Weight514.91 g/mol
Exact Mass514.07
IUPAC NameN-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cccnc2Cl)n1
InChIInChI=1S/C21H18ClF3N4O4S/c1-33-16-8-3-2-6-13(16)15-12-17(21(23,24)25)29-20(28-15)34(31,32)11-5-9-18(30)27-14-7-4-10-26-19(14)22/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,27,30)
InChIKeyRGEBHFBBSLVSRR-UHFFFAOYSA-N
XLogP4.41
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.91
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 3441150) is N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cccnc2Cl)n1.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is RGEBHFBBSLVSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O4S/c1-33-16-8-3-2-6-13(16)15-12-17(21(23,24)25)29-20(28-15)34(31,32)11-5-9-18(30)27-14-7-4-10-26-19(14)22/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,27,30).
What are the key properties of N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 514.91 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 3441150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).