2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C27H19F6N5O2 — CID 90644801

IUPAC2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C27H19F6N5O2/c1-15-8-9-20(36-23(39)16-4-2-5-17(10-16)26(28,29)30)12-22(15)24(40)37-21-13-34-25(35-14-21)38-19-7-3-6-18(11-19)27(31,32)33/h2-14H,1H3,(H,36,39)(H,37,40)(H,34,35,38)
InChIKeyVVCDNHTZFHPQAO-UHFFFAOYSA-N
MW559.47 g/mol
LogP7.07
Rot. Bonds6

About 2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 90644801) has the molecular formula C27H19F6N5O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is 2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID90644801
Molecular FormulaC27H19F6N5O2
Molecular Weight559.47 g/mol
Exact Mass559.14
IUPAC Name2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C27H19F6N5O2/c1-15-8-9-20(36-23(39)16-4-2-5-17(10-16)26(28,29)30)12-22(15)24(40)37-21-13-34-25(35-14-21)38-19-7-3-6-18(11-19)27(31,32)33/h2-14H,1H3,(H,36,39)(H,37,40)(H,34,35,38)
InChIKeyVVCDNHTZFHPQAO-UHFFFAOYSA-N
XLogP7.07
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 90644801) is 2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is VVCDNHTZFHPQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N5O2/c1-15-8-9-20(36-23(39)16-4-2-5-17(10-16)26(28,29)30)12-22(15)24(40)37-21-13-34-25(35-14-21)38-19-7-3-6-18(11-19)27(31,32)33/h2-14H,1H3,(H,36,39)(H,37,40)(H,34,35,38).
What are the key properties of 2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 559.47 g/mol, XLogP of 7.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 90644801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).