N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide

C21H14F6N4O5 — CID 154645007

IUPACN-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILES[2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)cnc1C(=O)Nc1ccnc(C(N)=O)c1
InChIInChI=1S/C21H14F6N4O5/c1-34-15-8-12(36-21(25,26)27)2-3-14(15)35-16-6-10(20(22,23)24)9-30-17(16)19(33)31-11-4-5-29-13(7-11)18(28)32/h2-9H,1H3,(H2,28,32)(H,29,31,33)/i1D3
InChIKeyLILUEKMLKKHWHJ-FIBGUPNXSA-N
MW519.37 g/mol
LogP4.55
Rot. Bonds8

About N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide

N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 154645007) has the molecular formula C21H14F6N4O5 and a molecular weight of 519.37 g/mol. Its IUPAC name is N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID154645007
Molecular FormulaC21H14F6N4O5
Molecular Weight519.37 g/mol
Exact Mass519.11
IUPAC NameN-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILES[2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)cnc1C(=O)Nc1ccnc(C(N)=O)c1
InChIInChI=1S/C21H14F6N4O5/c1-34-15-8-12(36-21(25,26)27)2-3-14(15)35-16-6-10(20(22,23)24)9-30-17(16)19(33)31-11-4-5-29-13(7-11)18(28)32/h2-9H,1H3,(H2,28,32)(H,29,31,33)/i1D3
InChIKeyLILUEKMLKKHWHJ-FIBGUPNXSA-N
XLogP4.55
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.37
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 154645007) is N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide is [2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)cnc1C(=O)Nc1ccnc(C(N)=O)c1.
What is the InChIKey of N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is LILUEKMLKKHWHJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H14F6N4O5/c1-34-15-8-12(36-21(25,26)27)2-3-14(15)35-16-6-10(20(22,23)24)9-30-17(16)19(33)31-11-4-5-29-13(7-11)18(28)32/h2-9H,1H3,(H2,28,32)(H,29,31,33)/i1D3.
What are the key properties of N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 519.37 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoyl-4-pyridinyl)-3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 154645007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).