2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide

C30H35F6N5O2 — CID 24718430

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H35F6N5O2/c1-6-7-8-12-40(27(43)37-22-15-20(29(31,32)33)14-21(16-22)30(34,35)36)18-26(42)38-25-17-24(28(3,4)5)39-41(25)23-11-9-10-19(2)13-23/h9-11,13-17H,6-8,12,18H2,1-5H3,(H,37,43)(H,38,42)
InChIKeyZEBQPLNJIGDMDE-UHFFFAOYSA-N
MW611.63 g/mol
LogP8.18
Rot. Bonds9

About 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide (PubChem CID 24718430) has the molecular formula C30H35F6N5O2 and a molecular weight of 611.63 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
PubChem CID24718430
Molecular FormulaC30H35F6N5O2
Molecular Weight611.63 g/mol
Exact Mass611.27
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H35F6N5O2/c1-6-7-8-12-40(27(43)37-22-15-20(29(31,32)33)14-21(16-22)30(34,35)36)18-26(42)38-25-17-24(28(3,4)5)39-41(25)23-11-9-10-19(2)13-23/h9-11,13-17H,6-8,12,18H2,1-5H3,(H,37,43)(H,38,42)
InChIKeyZEBQPLNJIGDMDE-UHFFFAOYSA-N
XLogP8.18
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 5024389
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]acetamide
CID 5032553
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3651634
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-propylamino]acetamide
CID 1056726
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4011807
2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 3943459
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
CID 3872854
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-pentylbenzamide
CID 42735418
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
CID 4008726
N-butyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732351
ethyl 2-[[butyl-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]carbamoyl]amino]acetate
CID 4216898
2-[butyl(phenylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733849

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide (CID 24718430) is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide?
The InChIKey is ZEBQPLNJIGDMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F6N5O2/c1-6-7-8-12-40(27(43)37-22-15-20(29(31,32)33)14-21(16-22)30(34,35)36)18-26(42)38-25-17-24(28(3,4)5)39-41(25)23-11-9-10-19(2)13-23/h9-11,13-17H,6-8,12,18H2,1-5H3,(H,37,43)(H,38,42).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide?
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 611.63 g/mol, XLogP of 8.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-pentylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 24718430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).