2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide

C23H22ClF4N3O2 — CID 122184104

IUPAC2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cn(C)nc2C(C)C)cc1OCC(F)(F)F
InChIInChI=1S/C23H22ClF4N3O2/c1-13(2)21-15(11-30(3)29-21)14-8-9-18(19(10-14)33-12-23(26,27)28)31(4)22(32)20-16(24)6-5-7-17(20)25/h5-11,13H,12H2,1-4H3/i4D3
InChIKeyWBQSXESWRDKQHR-GKOSEXJESA-N
MW486.91 g/mol
LogP6.22
Rot. Bonds7

About 2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide

2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide (PubChem CID 122184104) has the molecular formula C23H22ClF4N3O2 and a molecular weight of 486.91 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide
PubChem CID122184104
Molecular FormulaC23H22ClF4N3O2
Molecular Weight486.91 g/mol
Exact Mass486.15
IUPAC Name2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cn(C)nc2C(C)C)cc1OCC(F)(F)F
InChIInChI=1S/C23H22ClF4N3O2/c1-13(2)21-15(11-30(3)29-21)14-8-9-18(19(10-14)33-12-23(26,27)28)31(4)22(32)20-16(24)6-5-7-17(20)25/h5-11,13H,12H2,1-4H3/i4D3
InChIKeyWBQSXESWRDKQHR-GKOSEXJESA-N
XLogP6.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.91
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide (CID 122184104) is 2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cn(C)nc2C(C)C)cc1OCC(F)(F)F.
What is the InChIKey of 2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide?
The InChIKey is WBQSXESWRDKQHR-GKOSEXJESA-N. The full InChI is InChI=1S/C23H22ClF4N3O2/c1-13(2)21-15(11-30(3)29-21)14-8-9-18(19(10-14)33-12-23(26,27)28)31(4)22(32)20-16(24)6-5-7-17(20)25/h5-11,13H,12H2,1-4H3/i4D3.
What are the key properties of 2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide?
2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide has a molecular weight of 486.91 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 122184104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).