N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide

C22H15Cl2F4N3O3 — CID 72721804

IUPACN-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIInChI=1S/C22H15Cl2F4N3O3/c1-31(21(33)18-15(24)3-2-4-16(18)25)20-17(34-10-22(26,27)28)8-12(9-30-20)13-7-11(19(29)32)5-6-14(13)23/h2-9H,10H2,1H3,(H2,29,32)/i1D3
InChIKeyLQCBFNJADLRCSO-FIBGUPNXSA-N
MW519.30 g/mol
LogP5.51
Rot. Bonds7

About N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide

N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (PubChem CID 72721804) has the molecular formula C22H15Cl2F4N3O3 and a molecular weight of 519.30 g/mol. Its IUPAC name is N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound NameN-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
PubChem CID72721804
Molecular FormulaC22H15Cl2F4N3O3
Molecular Weight519.30 g/mol
Exact Mass518.06
IUPAC NameN-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIInChI=1S/C22H15Cl2F4N3O3/c1-31(21(33)18-15(24)3-2-4-16(18)25)20-17(34-10-22(26,27)28)8-12(9-30-20)13-7-11(19(29)32)5-6-14(13)23/h2-9H,10H2,1H3,(H2,29,32)/i1D3
InChIKeyLQCBFNJADLRCSO-FIBGUPNXSA-N
XLogP5.51
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.30
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The IUPAC name of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (CID 72721804) is N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The canonical SMILES for N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F.
What is the InChIKey of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The InChIKey is LQCBFNJADLRCSO-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H15Cl2F4N3O3/c1-31(21(33)18-15(24)3-2-4-16(18)25)20-17(34-10-22(26,27)28)8-12(9-30-20)13-7-11(19(29)32)5-6-14(13)23/h2-9H,10H2,1H3,(H2,29,32)/i1D3.
What are the key properties of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide has a molecular weight of 519.30 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 72721804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).