N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide

C24H21F3N6O2 — CID 25059891

IUPACN-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C24H21F3N6O2/c25-24(26,27)19-15-18(5-6-21(19)33-11-13-35-14-12-33)31-23-30-9-7-20(32-23)16-1-3-17(4-2-16)22(34)29-10-8-28/h1-7,9,15H,10-14H2,(H,29,34)(H,30,31,32)
InChIKeySDEDLQGWJHWNGN-UHFFFAOYSA-N
MW482.47 g/mol
LogP4.00
Rot. Bonds6

About N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide (PubChem CID 25059891) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
PubChem CID25059891
Molecular FormulaC24H21F3N6O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC NameN-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C24H21F3N6O2/c25-24(26,27)19-15-18(5-6-21(19)33-11-13-35-14-12-33)31-23-30-9-7-20(32-23)16-1-3-17(4-2-16)22(34)29-10-8-28/h1-7,9,15H,10-14H2,(H,29,34)(H,30,31,32)
InChIKeySDEDLQGWJHWNGN-UHFFFAOYSA-N
XLogP4.00
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide (CID 25059891) is N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide is N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is SDEDLQGWJHWNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c25-24(26,27)19-15-18(5-6-21(19)33-11-13-35-14-12-33)31-23-30-9-7-20(32-23)16-1-3-17(4-2-16)22(34)29-10-8-28/h1-7,9,15H,10-14H2,(H,29,34)(H,30,31,32).
What are the key properties of N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 482.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25059891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).