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

C27H22F3N5O3 — CID 90644802

IUPACN-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCOc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C27H22F3N5O3/c1-16-9-10-20(33-24(36)17-5-3-6-18(11-17)27(28,29)30)13-23(16)25(37)34-21-14-31-26(32-15-21)35-19-7-4-8-22(12-19)38-2/h3-15H,1-2H3,(H,33,36)(H,34,37)(H,31,32,35)
InChIKeyOJGIMVAHBIOHAU-UHFFFAOYSA-N
MW521.50 g/mol
LogP6.06
Rot. Bonds7

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

N-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 90644802) has the molecular formula C27H22F3N5O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID90644802
Molecular FormulaC27H22F3N5O3
Molecular Weight521.50 g/mol
Exact Mass521.17
IUPAC NameN-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCOc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C27H22F3N5O3/c1-16-9-10-20(33-24(36)17-5-3-6-18(11-17)27(28,29)30)13-23(16)25(37)34-21-14-31-26(32-15-21)35-19-7-4-8-22(12-19)38-2/h3-15H,1-2H3,(H,33,36)(H,34,37)(H,31,32,35)
InChIKeyOJGIMVAHBIOHAU-UHFFFAOYSA-N
XLogP6.06
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 90644802) is N-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is COc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1.
What is the InChIKey of N-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is OJGIMVAHBIOHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O3/c1-16-9-10-20(33-24(36)17-5-3-6-18(11-17)27(28,29)30)13-23(16)25(37)34-21-14-31-26(32-15-21)35-19-7-4-8-22(12-19)38-2/h3-15H,1-2H3,(H,33,36)(H,34,37)(H,31,32,35).
What are the key properties of N-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 521.50 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 90644802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).