2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide

C30H28Cl2F3N5O2 — CID 3344664

IUPAC2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)Nc2ccccc2C(F)(F)F)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C30H28Cl2F3N5O2/c1-29(2,3)25-16-26(40(38-25)20-13-14-22(31)23(32)15-20)37-27(41)18-39(17-19-9-5-4-6-10-19)28(42)36-24-12-8-7-11-21(24)30(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,42)(H,37,41)
InChIKeyDSSKFOIIIYPPIU-UHFFFAOYSA-N
MW618.49 g/mol
LogP8.17
Rot. Bonds7

About 2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide

2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (PubChem CID 3344664) has the molecular formula C30H28Cl2F3N5O2 and a molecular weight of 618.49 g/mol. Its IUPAC name is 2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
PubChem CID3344664
Molecular FormulaC30H28Cl2F3N5O2
Molecular Weight618.49 g/mol
Exact Mass617.16
IUPAC Name2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)Nc2ccccc2C(F)(F)F)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C30H28Cl2F3N5O2/c1-29(2,3)25-16-26(40(38-25)20-13-14-22(31)23(32)15-20)37-27(41)18-39(17-19-9-5-4-6-10-19)28(42)36-24-12-8-7-11-21(24)30(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,42)(H,37,41)
InChIKeyDSSKFOIIIYPPIU-UHFFFAOYSA-N
XLogP8.17
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.49
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 3707073
2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 3873930
2-[benzyl(benzylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 4012639
2-[benzyl-[(2,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 4552308
N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4556601
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[propyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4695442
2-[benzyl-(2-methoxyacetyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 42734867
2-[benzyl(ethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42740988
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3651634
N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42734696
2-[benzyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 4024541
2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 1056689

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide (CID 3344664) is 2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is CC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)Nc2ccccc2C(F)(F)F)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?
The InChIKey is DSSKFOIIIYPPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F3N5O2/c1-29(2,3)25-16-26(40(38-25)20-13-14-22(31)23(32)15-20)37-27(41)18-39(17-19-9-5-4-6-10-19)28(42)36-24-12-8-7-11-21(24)30(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,42)(H,37,41).
What are the key properties of 2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide?
2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide has a molecular weight of 618.49 g/mol, XLogP of 8.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 3344664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).