N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide

C18H13F6N7O — CID 166878647

IUPACN-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide
SMILESCC(NC(=O)C1=CC(C(F)(F)F)C(C(F)(F)F)N=C1)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C18H13F6N7O/c1-9(15-28-8-29-31(15)13-3-2-10(5-25)6-26-13)30-16(32)11-4-12(17(19,20)21)14(27-7-11)18(22,23)24/h2-4,6-9,12,14H,1H3,(H,30,32)
InChIKeyGHRKCTMCEIGQRW-UHFFFAOYSA-N
MW457.34 g/mol
LogP2.83
Rot. Bonds4

About N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide

N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide (PubChem CID 166878647) has the molecular formula C18H13F6N7O and a molecular weight of 457.34 g/mol. Its IUPAC name is N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide
PubChem CID166878647
Molecular FormulaC18H13F6N7O
Molecular Weight457.34 g/mol
Exact Mass457.11
IUPAC NameN-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide
SMILESCC(NC(=O)C1=CC(C(F)(F)F)C(C(F)(F)F)N=C1)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C18H13F6N7O/c1-9(15-28-8-29-31(15)13-3-2-10(5-25)6-26-13)30-16(32)11-4-12(17(19,20)21)14(27-7-11)18(22,23)24/h2-4,6-9,12,14H,1H3,(H,30,32)
InChIKeyGHRKCTMCEIGQRW-UHFFFAOYSA-N
XLogP2.83
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide?
The IUPAC name of N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide (CID 166878647) is N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide?
The canonical SMILES for N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide is CC(NC(=O)C1=CC(C(F)(F)F)C(C(F)(F)F)N=C1)c1ncnn1-c1ccc(C#N)cn1.
What is the InChIKey of N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide?
The InChIKey is GHRKCTMCEIGQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N7O/c1-9(15-28-8-29-31(15)13-3-2-10(5-25)6-26-13)30-16(32)11-4-12(17(19,20)21)14(27-7-11)18(22,23)24/h2-4,6-9,12,14H,1H3,(H,30,32).
What are the key properties of N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide?
N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide has a molecular weight of 457.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-2,3-bis(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 166878647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).