N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide

C28H28Cl2F6N4O2 — CID 3935494

About N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide

N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 3935494) has the molecular formula C28H28Cl2F6N4O2 and a molecular weight of 637.45 g/mol. Its IUPAC name is N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 3935494
• Molecular Formula: C28H28Cl2F6N4O2
• Molecular Weight: 637.45 g/mol
• Exact Mass: 636.15
• IUPAC Name: N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H28Cl2F6N4O2/c1-5-6-9-39(25(42)16-10-17(27(31,32)33)12-18(11-16)28(34,35)36)15-24(41)37-23-14-22(26(2,3)4)38-40(23)19-7-8-20(29)21(30)13-19/h7-8,10-14H,5-6,9,15H2,1-4H3,(H,37,41)
• InChIKey: HGFMBHRDZJNTJA-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.45
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide (CID 3935494) is N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is HGFMBHRDZJNTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F6N4O2/c1-5-6-9-39(25(42)16-10-17(27(31,32)33)12-18(11-16)28(34,35)36)15-24(41)37-23-14-22(26(2,3)4)38-40(23)19-7-8-20(29)21(30)13-19/h7-8,10-14H,5-6,9,15H2,1-4H3,(H,37,41).

What are the key properties of N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?

N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 637.45 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 3935494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).