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

C25H20F3N5O2 — CID 11655925

IUPACN-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Nc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C25H20F3N5O2/c1-15-5-6-16(24(34)33-21-13-17(25(26,27)28)7-8-22(21)35-2)12-20(15)32-23-18(4-3-10-30-23)19-9-11-29-14-31-19/h3-14H,1-2H3,(H,30,32)(H,33,34)
InChIKeyVHCQYUCVMXQFBY-UHFFFAOYSA-N
MW479.46 g/mol
LogP5.87
Rot. Bonds6

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

N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (PubChem CID 11655925) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
PubChem CID11655925
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Nc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C25H20F3N5O2/c1-15-5-6-16(24(34)33-21-13-17(25(26,27)28)7-8-22(21)35-2)12-20(15)32-23-18(4-3-10-30-23)19-9-11-29-14-31-19/h3-14H,1-2H3,(H,30,32)(H,33,34)
InChIKeyVHCQYUCVMXQFBY-UHFFFAOYSA-N
XLogP5.87
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (CID 11655925) is N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.
What is the SMILES notation for N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The canonical SMILES for N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Nc2ncccc2-c2ccncn2)c1.
What is the InChIKey of N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The InChIKey is VHCQYUCVMXQFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-15-5-6-16(24(34)33-21-13-17(25(26,27)28)7-8-22(21)35-2)12-20(15)32-23-18(4-3-10-30-23)19-9-11-29-14-31-19/h3-14H,1-2H3,(H,30,32)(H,33,34).
What are the key properties of N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide has a molecular weight of 479.46 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is sourced from PubChem (CID 11655925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).