N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide

C28H25Cl2FN4O2 — CID 3538057

IUPACN-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C28H25Cl2FN4O2/c1-18(2)34(28(37)14-19-8-10-21(31)11-9-19)17-27(36)32-26-16-25(20-6-4-3-5-7-20)33-35(26)22-12-13-23(29)24(30)15-22/h3-13,15-16,18H,14,17H2,1-2H3,(H,32,36)
InChIKeyVULLGCGYUKVPLS-UHFFFAOYSA-N
MW539.44 g/mol
LogP6.40
Rot. Bonds8

About N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide

N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide (PubChem CID 3538057) has the molecular formula C28H25Cl2FN4O2 and a molecular weight of 539.44 g/mol. Its IUPAC name is N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide
PubChem CID3538057
Molecular FormulaC28H25Cl2FN4O2
Molecular Weight539.44 g/mol
Exact Mass538.13
IUPAC NameN-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C28H25Cl2FN4O2/c1-18(2)34(28(37)14-19-8-10-21(31)11-9-19)17-27(36)32-26-16-25(20-6-4-3-5-7-20)33-35(26)22-12-13-23(29)24(30)15-22/h3-13,15-16,18H,14,17H2,1-2H3,(H,32,36)
InChIKeyVULLGCGYUKVPLS-UHFFFAOYSA-N
XLogP6.40
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.44
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide?
The IUPAC name of N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide (CID 3538057) is N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide.
What is the SMILES notation for N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide?
The canonical SMILES for N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide is CC(C)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide?
The InChIKey is VULLGCGYUKVPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O2/c1-18(2)34(28(37)14-19-8-10-21(31)11-9-19)17-27(36)32-26-16-25(20-6-4-3-5-7-20)33-35(26)22-12-13-23(29)24(30)15-22/h3-13,15-16,18H,14,17H2,1-2H3,(H,32,36).
What are the key properties of N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide?
N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide has a molecular weight of 539.44 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 3538057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).