N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

C23H23F3N4O3 — CID 42635274

IUPACN-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESCOCCCNC(=O)c1ccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2C)cc1
InChIInChI=1S/C23H23F3N4O3/c1-15-20(16-4-6-17(7-5-16)22(31)27-12-3-13-32-2)28-14-29-21(15)30-18-8-10-19(11-9-18)33-23(24,25)26/h4-11,14H,3,12-13H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyJVBYUKONZCNFNZ-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.86
Rot. Bonds9

About N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (PubChem CID 42635274) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
PubChem CID42635274
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC NameN-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESCOCCCNC(=O)c1ccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2C)cc1
InChIInChI=1S/C23H23F3N4O3/c1-15-20(16-4-6-17(7-5-16)22(31)27-12-3-13-32-2)28-14-29-21(15)30-18-8-10-19(11-9-18)33-23(24,25)26/h4-11,14H,3,12-13H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyJVBYUKONZCNFNZ-UHFFFAOYSA-N
XLogP4.86
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 71001471
N-[2-(dimethylamino)ethyl]-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983044
N-[2-(dimethylamino)ethyl]-4-[4-(trifluoromethoxy)anilino]benzamide
CID 66550469
N-(5-iodopentyl)-4-(trifluoromethoxy)benzamide
CID 107322364
N-[2-(2-methoxyphenoxy)ethyl]-4-(trifluoromethoxy)benzamide
CID 27823943
N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363
N-(3-methoxypropyl)-5-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109228132
N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide
CID 77108320
N-[3-(3-hydroxyphenoxy)propyl]-4-(trifluoromethoxy)benzamide
CID 142629544
N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide
CID 54468916
N-[3-(3-chloro-4-hydroxyphenoxy)propyl]-4-(trifluoromethoxy)benzamide
CID 174391022
N-(3-methoxypropyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide
CID 71791626

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (CID 42635274) is N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is COCCCNC(=O)c1ccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2C)cc1.
What is the InChIKey of N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is JVBYUKONZCNFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-15-20(16-4-6-17(7-5-16)22(31)27-12-3-13-32-2)28-14-29-21(15)30-18-8-10-19(11-9-18)33-23(24,25)26/h4-11,14H,3,12-13H2,1-2H3,(H,27,31)(H,28,29,30).
What are the key properties of N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 460.46 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 42635274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).