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

C22H18ClF4N3O4S — CID 3441148

IUPACN-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C22H18ClF4N3O4S/c1-34-18-6-3-2-5-14(18)17-12-19(22(25,26)27)30-21(29-17)35(32,33)10-4-7-20(31)28-13-8-9-16(24)15(23)11-13/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,28,31)
InChIKeyFJOQOOOGROZHRV-UHFFFAOYSA-N
MW531.92 g/mol
LogP5.16
Rot. Bonds8

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

N-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 3441148) has the molecular formula C22H18ClF4N3O4S and a molecular weight of 531.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID3441148
Molecular FormulaC22H18ClF4N3O4S
Molecular Weight531.92 g/mol
Exact Mass531.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C22H18ClF4N3O4S/c1-34-18-6-3-2-5-14(18)17-12-19(22(25,26)27)30-21(29-17)35(32,33)10-4-7-20(31)28-13-8-9-16(24)15(23)11-13/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,28,31)
InChIKeyFJOQOOOGROZHRV-UHFFFAOYSA-N
XLogP5.16
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 3441148) is N-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is FJOQOOOGROZHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3O4S/c1-34-18-6-3-2-5-14(18)17-12-19(22(25,26)27)30-21(29-17)35(32,33)10-4-7-20(31)28-13-8-9-16(24)15(23)11-13/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,28,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 531.92 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 3441148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).