N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C21H18F4N4O — CID 154684237

IUPACN-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(F)c(N(C)C)c1
InChIInChI=1S/C21H18F4N4O/c1-12-17(14-8-18(29(2)3)19(22)27-10-14)9-16(11-26-12)28-20(30)13-5-4-6-15(7-13)21(23,24)25/h4-11H,1-3H3,(H,28,30)
InChIKeyKSTLBNMFTNRCOV-UHFFFAOYSA-N
MW418.39 g/mol
LogP4.93
Rot. Bonds4

About N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 154684237) has the molecular formula C21H18F4N4O and a molecular weight of 418.39 g/mol. Its IUPAC name is N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID154684237
Molecular FormulaC21H18F4N4O
Molecular Weight418.39 g/mol
Exact Mass418.14
IUPAC NameN-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(F)c(N(C)C)c1
InChIInChI=1S/C21H18F4N4O/c1-12-17(14-8-18(29(2)3)19(22)27-10-14)9-16(11-26-12)28-20(30)13-5-4-6-15(7-13)21(23,24)25/h4-11H,1-3H3,(H,28,30)
InChIKeyKSTLBNMFTNRCOV-UHFFFAOYSA-N
XLogP4.93
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[5-[6-(ethylamino)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 166656717
N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 153425490
[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]boronic acid
CID 153485953
N-methyl-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]pyridine-2-carboxamide
CID 168930262
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-[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
N-[5-(5-cyano-6-methyl-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130417877
N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272319
N-[5-[5-(3-cyanooxolan-3-yl)-6-ethoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 134609472
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 154684237) is N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(F)c(N(C)C)c1.
What is the InChIKey of N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KSTLBNMFTNRCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O/c1-12-17(14-8-18(29(2)3)19(22)27-10-14)9-16(11-26-12)28-20(30)13-5-4-6-15(7-13)21(23,24)25/h4-11H,1-3H3,(H,28,30).
What are the key properties of N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 418.39 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154684237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).