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

C25H22Cl2FN3O3 — CID 122182886

IUPACN-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-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)cc1OCC1CCC1
InChIInChI=1S/C25H22Cl2FN3O3/c1-31(25(33)22-19(27)6-3-7-20(22)28)24-21(34-13-14-4-2-5-14)11-16(12-30-24)17-10-15(23(29)32)8-9-18(17)26/h3,6-12,14H,2,4-5,13H2,1H3,(H2,29,32)/i1D3
InChIKeyRAMLPYNWCNCHRY-FIBGUPNXSA-N
MW505.39 g/mol
LogP5.75
Rot. Bonds8

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

N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (PubChem CID 122182886) has the molecular formula C25H22Cl2FN3O3 and a molecular weight of 505.39 g/mol. Its IUPAC name is N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound NameN-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
PubChem CID122182886
Molecular FormulaC25H22Cl2FN3O3
Molecular Weight505.39 g/mol
Exact Mass504.12
IUPAC NameN-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-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)cc1OCC1CCC1
InChIInChI=1S/C25H22Cl2FN3O3/c1-31(25(33)22-19(27)6-3-7-20(22)28)24-21(34-13-14-4-2-5-14)11-16(12-30-24)17-10-15(23(29)32)8-9-18(17)26/h3,6-12,14H,2,4-5,13H2,1H3,(H2,29,32)/i1D3
InChIKeyRAMLPYNWCNCHRY-FIBGUPNXSA-N
XLogP5.75
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.39
LogP ≤ 55.75
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-(cyclobutylmethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The IUPAC name of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (CID 122182886) is N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The canonical SMILES for N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-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)cc1OCC1CCC1.
What is the InChIKey of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The InChIKey is RAMLPYNWCNCHRY-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H22Cl2FN3O3/c1-31(25(33)22-19(27)6-3-7-20(22)28)24-21(34-13-14-4-2-5-14)11-16(12-30-24)17-10-15(23(29)32)8-9-18(17)26/h3,6-12,14H,2,4-5,13H2,1H3,(H2,29,32)/i1D3.
What are the key properties of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide has a molecular weight of 505.39 g/mol, XLogP of 5.75, 8 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-(cyclobutylmethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 122182886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).