N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide

C28H26ClFN4O2 — CID 122184114

IUPACN-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1-c1ccccc1
InChIInChI=1S/C28H26ClFN4O2/c1-17(2)34-25(16-26(32-34)31-18(3)35)20-13-14-24(21(15-20)19-9-6-5-7-10-19)33(4)28(36)27-22(29)11-8-12-23(27)30/h5-17H,1-4H3,(H,31,32,35)/i4D3
InChIKeyZNBMKAGWJCPLHL-GKOSEXJESA-N
MW508.01 g/mol
LogP6.83
Rot. Bonds7

About N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide

N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (PubChem CID 122184114) has the molecular formula C28H26ClFN4O2 and a molecular weight of 508.01 g/mol. Its IUPAC name is N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound NameN-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
PubChem CID122184114
Molecular FormulaC28H26ClFN4O2
Molecular Weight508.01 g/mol
Exact Mass507.19
IUPAC NameN-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1-c1ccccc1
InChIInChI=1S/C28H26ClFN4O2/c1-17(2)34-25(16-26(32-34)31-18(3)35)20-13-14-24(21(15-20)19-9-6-5-7-10-19)33(4)28(36)27-22(29)11-8-12-23(27)30/h5-17H,1-4H3,(H,31,32,35)/i4D3
InChIKeyZNBMKAGWJCPLHL-GKOSEXJESA-N
XLogP6.83
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.01
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The IUPAC name of N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (CID 122184114) is N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The canonical SMILES for N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1-c1ccccc1.
What is the InChIKey of N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The InChIKey is ZNBMKAGWJCPLHL-GKOSEXJESA-N. The full InChI is InChI=1S/C28H26ClFN4O2/c1-17(2)34-25(16-26(32-34)31-18(3)35)20-13-14-24(21(15-20)19-9-6-5-7-10-19)33(4)28(36)27-22(29)11-8-12-23(27)30/h5-17H,1-4H3,(H,31,32,35)/i4D3.
What are the key properties of N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide has a molecular weight of 508.01 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 122184114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).