N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

C24H18F3N5O2 — CID 59982983

IUPACN-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESO=C(NCc1ccncc1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C24H18F3N5O2/c25-24(26,27)34-20-6-4-19(5-7-20)32-22-13-21(30-15-31-22)17-2-1-3-18(12-17)23(33)29-14-16-8-10-28-11-9-16/h1-13,15H,14H2,(H,29,33)(H,30,31,32)
InChIKeyCRJLYECSSQEYLO-UHFFFAOYSA-N
MW465.44 g/mol
LogP5.11
Rot. Bonds7

About N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (PubChem CID 59982983) has the molecular formula C24H18F3N5O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
PubChem CID59982983
Molecular FormulaC24H18F3N5O2
Molecular Weight465.44 g/mol
Exact Mass465.14
IUPAC NameN-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESO=C(NCc1ccncc1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C24H18F3N5O2/c25-24(26,27)34-20-6-4-19(5-7-20)32-22-13-21(30-15-31-22)17-2-1-3-18(12-17)23(33)29-14-16-8-10-28-11-9-16/h1-13,15H,14H2,(H,29,33)(H,30,31,32)
InChIKeyCRJLYECSSQEYLO-UHFFFAOYSA-N
XLogP5.11
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-propan-2-yl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982985
N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 118226090
3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide
CID 144886669
N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983005
[4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 123871838
N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 144886651
5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide
CID 123291206
N-[2-(dimethylamino)ethyl]-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983044
3-acetamido-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 17403034
3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
CID 59982989
N-(4-phenoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 171989336
3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide
CID 143814531

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (CID 59982983) is N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is O=C(NCc1ccncc1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is CRJLYECSSQEYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2/c25-24(26,27)34-20-6-4-19(5-7-20)32-22-13-21(30-15-31-22)17-2-1-3-18(12-17)23(33)29-14-16-8-10-28-11-9-16/h1-13,15H,14H2,(H,29,33)(H,30,31,32).
What are the key properties of N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 465.44 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 59982983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).