N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide

C12H11F3N2O — CID 113245115

IUPACN-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESC#CCCCNC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H11F3N2O/c1-2-3-4-7-16-11(18)10-6-5-9(8-17-10)12(13,14)15/h1,5-6,8H,3-4,7H2,(H,16,18)
InChIKeyZYYAVUHQBMZMKX-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.24
Rot. Bonds4

About N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide

N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 113245115) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID113245115
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC NameN-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESC#CCCCNC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H11F3N2O/c1-2-3-4-7-16-11(18)10-6-5-9(8-17-10)12(13,14)15/h1,5-6,8H,3-4,7H2,(H,16,18)
InChIKeyZYYAVUHQBMZMKX-UHFFFAOYSA-N
XLogP2.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113368697
N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 107848615
N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908481
5-nitro-N-pent-4-ynylpyridine-2-carboxamide
CID 162753441
N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106306680
N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106130786
5-chloro-N-hex-5-ynylpyridine-2-carboxamide
CID 103757956
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
N-hex-5-ynyl-4-(trifluoromethyl)benzamide
CID 103758068
N-[2-(ethylamino)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113265555
N-(2-azidoethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909276
N-[3-(2,6-dichloro-4-hydroxyphenoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 22006727

Frequently Asked Questions

What is the IUPAC name of N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide (CID 113245115) is N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide is C#CCCCNC(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is ZYYAVUHQBMZMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-2-3-4-7-16-11(18)10-6-5-9(8-17-10)12(13,14)15/h1,5-6,8H,3-4,7H2,(H,16,18).
What are the key properties of N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide?
N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 256.23 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 113245115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).