N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide

C22H18F3N5O3 — CID 118908073

IUPACN-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide
SMILESCNC(=O)c1cccc(Oc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O3/c1-26-19(32)13-3-2-4-15(10-13)33-20-16(22(23,24)25)11-27-21(30-20)28-14-6-7-17-12(9-14)5-8-18(31)29-17/h2-4,6-7,9-11H,5,8H2,1H3,(H,26,32)(H,29,31)(H,27,28,30)
InChIKeyIJFQEOVGDNKZPY-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.28
Rot. Bonds5

About N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide

N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide (PubChem CID 118908073) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide
PubChem CID118908073
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC NameN-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide
SMILESCNC(=O)c1cccc(Oc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O3/c1-26-19(32)13-3-2-4-15(10-13)33-20-16(22(23,24)25)11-27-21(30-20)28-14-6-7-17-12(9-14)5-8-18(31)29-17/h2-4,6-7,9-11H,5,8H2,1H3,(H,26,32)(H,29,31)(H,27,28,30)
InChIKeyIJFQEOVGDNKZPY-UHFFFAOYSA-N
XLogP4.28
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide?
The IUPAC name of N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide (CID 118908073) is N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide is CNC(=O)c1cccc(Oc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1.
What is the InChIKey of N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide?
The InChIKey is IJFQEOVGDNKZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-26-19(32)13-3-2-4-15(10-13)33-20-16(22(23,24)25)11-27-21(30-20)28-14-6-7-17-12(9-14)5-8-18(31)29-17/h2-4,6-7,9-11H,5,8H2,1H3,(H,26,32)(H,29,31)(H,27,28,30).
What are the key properties of N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide?
N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide has a molecular weight of 457.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 118908073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).