N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C22H18F3N5O3 — CID 25070642

IUPACN-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)oc(=O)n3C)ncc1C(F)(F)F
InChIInChI=1S/C22H18F3N5O3/c1-26-20(31)13-5-3-4-6-15(13)29-16-10-19(27-11-14(16)22(23,24)25)28-12-7-8-17-18(9-12)33-21(32)30(17)2/h3-11H,1-2H3,(H,26,31)(H2,27,28,29)
InChIKeyKFKXNGWTXHAUFQ-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.39
Rot. Bonds5

About N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 25070642) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID25070642
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC NameN-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)oc(=O)n3C)ncc1C(F)(F)F
InChIInChI=1S/C22H18F3N5O3/c1-26-20(31)13-5-3-4-6-15(13)29-16-10-19(27-11-14(16)22(23,24)25)28-12-7-8-17-18(9-12)33-21(32)30(17)2/h3-11H,1-2H3,(H,26,31)(H2,27,28,29)
InChIKeyKFKXNGWTXHAUFQ-UHFFFAOYSA-N
XLogP4.39
TPSA101.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 25070642) is N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)oc(=O)n3C)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is KFKXNGWTXHAUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-26-20(31)13-5-3-4-6-15(13)29-16-10-19(27-11-14(16)22(23,24)25)28-12-7-8-17-18(9-12)33-21(32)30(17)2/h3-11H,1-2H3,(H,26,31)(H2,27,28,29).
What are the key properties of N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 457.41 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 25070642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).