3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid

C30H29F3N4O7 — CID 117074551

IUPAC3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Cc4cccc(C)c4)cn3)c2)cc(OC)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28N4O5.C2HF3O2/c1-18-7-5-8-19(11-18)12-26(33)30-22-16-29-32(17-22)23-10-6-9-20(13-23)28(34)31-21-14-24(35-2)27(37-4)25(15-21)36-3;3-2(4,5)1(6)7/h5-11,13-17H,12H2,1-4H3,(H,30,33)(H,31,34);(H,6,7)
InChIKeyJVPWTMZCMXEXIG-UHFFFAOYSA-N
MW614.58 g/mol
LogP5.27
Rot. Bonds9

About 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid

3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074551) has the molecular formula C30H29F3N4O7 and a molecular weight of 614.58 g/mol. Its IUPAC name is 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID117074551
Molecular FormulaC30H29F3N4O7
Molecular Weight614.58 g/mol
Exact Mass614.20
IUPAC Name3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Cc4cccc(C)c4)cn3)c2)cc(OC)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28N4O5.C2HF3O2/c1-18-7-5-8-19(11-18)12-26(33)30-22-16-29-32(17-22)23-10-6-9-20(13-23)28(34)31-21-14-24(35-2)27(37-4)25(15-21)36-3;3-2(4,5)1(6)7/h5-11,13-17H,12H2,1-4H3,(H,30,33)(H,31,34);(H,6,7)
InChIKeyJVPWTMZCMXEXIG-UHFFFAOYSA-N
XLogP5.27
TPSA141.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.58
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid (CID 117074551) is 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid is COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Cc4cccc(C)c4)cn3)c2)cc(OC)c1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JVPWTMZCMXEXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5.C2HF3O2/c1-18-7-5-8-19(11-18)12-26(33)30-22-16-29-32(17-22)23-10-6-9-20(13-23)28(34)31-21-14-24(35-2)27(37-4)25(15-21)36-3;3-2(4,5)1(6)7/h5-11,13-17H,12H2,1-4H3,(H,30,33)(H,31,34);(H,6,7).
What are the key properties of 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid?
3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.58 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).