2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide

C25H15ClF6N4O — CID 118586785

IUPAC2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide
SMILESCNC(=O)c1cc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)ccc1Cl
InChIInChI=1S/C25H15ClF6N4O/c1-33-23(37)17-10-14(5-7-18(17)26)13-3-2-4-15(9-13)22-35-19(11-21(36-22)25(30,31)32)16-6-8-20(34-12-16)24(27,28)29/h2-12H,1H3,(H,33,37)
InChIKeyLEYOYOSIOOKMJB-UHFFFAOYSA-N
MW536.86 g/mol
LogP6.92
Rot. Bonds4

About 2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide

2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide (PubChem CID 118586785) has the molecular formula C25H15ClF6N4O and a molecular weight of 536.86 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide
PubChem CID118586785
Molecular FormulaC25H15ClF6N4O
Molecular Weight536.86 g/mol
Exact Mass536.08
IUPAC Name2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide
SMILESCNC(=O)c1cc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)ccc1Cl
InChIInChI=1S/C25H15ClF6N4O/c1-33-23(37)17-10-14(5-7-18(17)26)13-3-2-4-15(9-13)22-35-19(11-21(36-22)25(30,31)32)16-6-8-20(34-12-16)24(27,28)29/h2-12H,1H3,(H,33,37)
InChIKeyLEYOYOSIOOKMJB-UHFFFAOYSA-N
XLogP6.92
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.86
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide (CID 118586785) is 2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide is CNC(=O)c1cc(-c2cccc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)c2)ccc1Cl.
What is the InChIKey of 2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide?
The InChIKey is LEYOYOSIOOKMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF6N4O/c1-33-23(37)17-10-14(5-7-18(17)26)13-3-2-4-15(9-13)22-35-19(11-21(36-22)25(30,31)32)16-6-8-20(34-12-16)24(27,28)29/h2-12H,1H3,(H,33,37).
What are the key properties of 2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide?
2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide has a molecular weight of 536.86 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzamide is sourced from PubChem (CID 118586785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).