N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

C27H31ClF3N5O2 — CID 3961615

IUPACN-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H31ClF3N5O2/c1-5-6-15-35(25(38)32-20-13-9-7-11-18(20)27(29,30)31)17-24(37)33-23-16-22(26(2,3)4)34-36(23)21-14-10-8-12-19(21)28/h7-14,16H,5-6,15,17H2,1-4H3,(H,32,38)(H,33,37)
InChIKeyXMQVTVXLKYKOGC-UHFFFAOYSA-N
MW550.03 g/mol
LogP7.11
Rot. Bonds8

About N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 3961615) has the molecular formula C27H31ClF3N5O2 and a molecular weight of 550.03 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
PubChem CID3961615
Molecular FormulaC27H31ClF3N5O2
Molecular Weight550.03 g/mol
Exact Mass549.21
IUPAC NameN-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H31ClF3N5O2/c1-5-6-15-35(25(38)32-20-13-9-7-11-18(20)27(29,30)31)17-24(37)33-23-16-22(26(2,3)4)34-36(23)21-14-10-8-12-19(21)28/h7-14,16H,5-6,15,17H2,1-4H3,(H,32,38)(H,33,37)
InChIKeyXMQVTVXLKYKOGC-UHFFFAOYSA-N
XLogP7.11
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 3961615) is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The InChIKey is XMQVTVXLKYKOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N5O2/c1-5-6-15-35(25(38)32-20-13-9-7-11-18(20)27(29,30)31)17-24(37)33-23-16-22(26(2,3)4)34-36(23)21-14-10-8-12-19(21)28/h7-14,16H,5-6,15,17H2,1-4H3,(H,32,38)(H,33,37).
What are the key properties of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 550.03 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 3961615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).