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

C30H29F4N5O2 — CID 3544290

IUPACN-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
SMILESCC(C)CCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C30H29F4N5O2/c1-20(2)16-17-38(29(41)35-25-11-7-6-10-24(25)30(32,33)34)19-28(40)36-27-18-26(21-8-4-3-5-9-21)37-39(27)23-14-12-22(31)13-15-23/h3-15,18,20H,16-17,19H2,1-2H3,(H,35,41)(H,36,40)
InChIKeyZYBLNZQPMAFDEF-UHFFFAOYSA-N
MW567.59 g/mol
LogP7.22
Rot. Bonds9

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

N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 3544290) has the molecular formula C30H29F4N5O2 and a molecular weight of 567.59 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
PubChem CID3544290
Molecular FormulaC30H29F4N5O2
Molecular Weight567.59 g/mol
Exact Mass567.23
IUPAC NameN-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
SMILESCC(C)CCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C30H29F4N5O2/c1-20(2)16-17-38(29(41)35-25-11-7-6-10-24(25)30(32,33)34)19-28(40)36-27-18-26(21-8-4-3-5-9-21)37-39(27)23-14-12-22(31)13-15-23/h3-15,18,20H,16-17,19H2,1-2H3,(H,35,41)(H,36,40)
InChIKeyZYBLNZQPMAFDEF-UHFFFAOYSA-N
XLogP7.22
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4587676
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide
CID 3972120
2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3891132
2-[ethyl-[(2-ethylphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3491737
2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 5040656
2-[(2-fluorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3491735
2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 1060987
2-[(2-ethoxyphenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3686030
ethyl 2-[[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate
CID 42732608
2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3992046
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-methyl-N-propylbutanamide
CID 4024168
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 1062343

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 3544290) is N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is CC(C)CCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The InChIKey is ZYBLNZQPMAFDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N5O2/c1-20(2)16-17-38(29(41)35-25-11-7-6-10-24(25)30(32,33)34)19-28(40)36-27-18-26(21-8-4-3-5-9-21)37-39(27)23-14-12-22(31)13-15-23/h3-15,18,20H,16-17,19H2,1-2H3,(H,35,41)(H,36,40).
What are the key properties of N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 567.59 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 3544290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).