2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide

C30H30F3N5O3 — CID 4008625

IUPAC2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(OC)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C30H30F3N5O3/c1-3-4-18-37(29(40)34-25-13-9-8-12-24(25)30(31,32)33)20-28(39)35-27-19-26(21-10-6-5-7-11-21)36-38(27)22-14-16-23(41-2)17-15-22/h5-17,19H,3-4,18,20H2,1-2H3,(H,34,40)(H,35,39)
InChIKeyPWKKCIBMJSZLFC-UHFFFAOYSA-N
MW565.60 g/mol
LogP6.84
Rot. Bonds10

About 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide

2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 4008625) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID4008625
Molecular FormulaC30H30F3N5O3
Molecular Weight565.60 g/mol
Exact Mass565.23
IUPAC Name2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(OC)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C30H30F3N5O3/c1-3-4-18-37(29(40)34-25-13-9-8-12-24(25)30(31,32)33)20-28(39)35-27-19-26(21-10-6-5-7-11-21)36-38(27)22-14-16-23(41-2)17-15-22/h5-17,19H,3-4,18,20H2,1-2H3,(H,34,40)(H,35,39)
InChIKeyPWKKCIBMJSZLFC-UHFFFAOYSA-N
XLogP6.84
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide (CID 4008625) is 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(OC)cc1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is PWKKCIBMJSZLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3/c1-3-4-18-37(29(40)34-25-13-9-8-12-24(25)30(31,32)33)20-28(39)35-27-19-26(21-10-6-5-7-11-21)36-38(27)22-14-16-23(41-2)17-15-22/h5-17,19H,3-4,18,20H2,1-2H3,(H,34,40)(H,35,39).
What are the key properties of 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide?
2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 565.60 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 4008625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).