N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

C24H23ClF3N3O6S — CID 5080788

IUPACN-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCCS(=O)(=O)c1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H23ClF3N3O6S/c1-35-18-9-7-15(25)12-17(18)29-22(32)5-4-10-38(33,34)23-30-16(13-21(31-23)24(26,27)28)14-6-8-19(36-2)20(11-14)37-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,29,32)
InChIKeyZPOVQBOFTXCRKF-UHFFFAOYSA-N
MW573.98 g/mol
LogP5.03
Rot. Bonds10

About N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 5080788) has the molecular formula C24H23ClF3N3O6S and a molecular weight of 573.98 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID5080788
Molecular FormulaC24H23ClF3N3O6S
Molecular Weight573.98 g/mol
Exact Mass573.09
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCCS(=O)(=O)c1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H23ClF3N3O6S/c1-35-18-9-7-15(25)12-17(18)29-22(32)5-4-10-38(33,34)23-30-16(13-21(31-23)24(26,27)28)14-6-8-19(36-2)20(11-14)37-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,29,32)
InChIKeyZPOVQBOFTXCRKF-UHFFFAOYSA-N
XLogP5.03
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.98
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 5080788) is N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccc(Cl)cc1NC(=O)CCCS(=O)(=O)c1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is ZPOVQBOFTXCRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O6S/c1-35-18-9-7-15(25)12-17(18)29-22(32)5-4-10-38(33,34)23-30-16(13-21(31-23)24(26,27)28)14-6-8-19(36-2)20(11-14)37-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,29,32).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 573.98 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 5080788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).