N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C25H16F3N5O — CID 153425490

IUPACN-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILES[C-]#[N+]c1cc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cnc1-c1ccncc1
InChIInChI=1S/C25H16F3N5O/c1-15-21(18-11-22(29-2)23(32-13-18)16-6-8-30-9-7-16)12-20(14-31-15)33-24(34)17-4-3-5-19(10-17)25(26,27)28/h3-14H,1H3,(H,33,34)
InChIKeyZNSLVFOSZYVSSW-UHFFFAOYSA-N
MW459.43 g/mol
LogP6.34
Rot. Bonds4

About N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 153425490) has the molecular formula C25H16F3N5O and a molecular weight of 459.43 g/mol. Its IUPAC name is N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID153425490
Molecular FormulaC25H16F3N5O
Molecular Weight459.43 g/mol
Exact Mass459.13
IUPAC NameN-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILES[C-]#[N+]c1cc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cnc1-c1ccncc1
InChIInChI=1S/C25H16F3N5O/c1-15-21(18-11-22(29-2)23(32-13-18)16-6-8-30-9-7-16)12-20(14-31-15)33-24(34)17-4-3-5-19(10-17)25(26,27)28/h3-14H,1H3,(H,33,34)
InChIKeyZNSLVFOSZYVSSW-UHFFFAOYSA-N
XLogP6.34
TPSA72.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 154684237
N-methyl-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]pyridine-2-carboxamide
CID 168930262
N-[5-[6-(ethylamino)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 166656717
[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid
CID 153485953
3-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]benzamide
CID 86297692
N-[5-(9-ethyl-8-oxo-14-oxa-1,6,9-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272369
N-[5-(5-cyano-6-methyl-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130417877
N-[5-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271912
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 135390019
N-[5-[6-(1,1-dihydroxythian-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 118870900

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 153425490) is N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is [C-]#[N+]c1cc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cnc1-c1ccncc1.
What is the InChIKey of N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZNSLVFOSZYVSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O/c1-15-21(18-11-22(29-2)23(32-13-18)16-6-8-30-9-7-16)12-20(14-31-15)33-24(34)17-4-3-5-19(10-17)25(26,27)28/h3-14H,1H3,(H,33,34).
What are the key properties of N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 459.43 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 153425490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).