3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C24H18F9N3O2 — CID 42603037

IUPAC3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1
InChIInChI=1S/C24H18F9N3O2/c1-12-3-5-14(6-4-12)15-7-16(9-18(8-15)21(38,23(28,29)30)24(31,32)33)19(37)36-13(2)17-10-34-20(35-11-17)22(25,26)27/h3-11,13,38H,1-2H3,(H,36,37)/t13-/m1/s1
InChIKeyFSUJWILWVBWPJZ-CYBMUJFWSA-N
MW551.41 g/mol
LogP6.27
Rot. Bonds5

About 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 42603037) has the molecular formula C24H18F9N3O2 and a molecular weight of 551.41 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
PubChem CID42603037
Molecular FormulaC24H18F9N3O2
Molecular Weight551.41 g/mol
Exact Mass551.13
IUPAC Name3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1
InChIInChI=1S/C24H18F9N3O2/c1-12-3-5-14(6-4-12)15-7-16(9-18(8-15)21(38,23(28,29)30)24(31,32)33)19(37)36-13(2)17-10-34-20(35-11-17)22(25,26)27/h3-11,13,38H,1-2H3,(H,36,37)/t13-/m1/s1
InChIKeyFSUJWILWVBWPJZ-CYBMUJFWSA-N
XLogP6.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.41
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 42603037) is 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is FSUJWILWVBWPJZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H18F9N3O2/c1-12-3-5-14(6-4-12)15-7-16(9-18(8-15)21(38,23(28,29)30)24(31,32)33)19(37)36-13(2)17-10-34-20(35-11-17)22(25,26)27/h3-11,13,38H,1-2H3,(H,36,37)/t13-/m1/s1.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?
3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 551.41 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(4-methylphenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 42603037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).