N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide

C27H31Cl2FN4O2 — CID 4279988

IUPACN-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C27H31Cl2FN4O2/c1-5-6-13-33(26(36)14-18-7-9-19(30)10-8-18)17-25(35)31-24-16-23(27(2,3)4)32-34(24)20-11-12-21(28)22(29)15-20/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,31,35)
InChIKeyISTYCUJTYZTMEA-UHFFFAOYSA-N
MW533.48 g/mol
LogP6.43
Rot. Bonds9

About N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide

N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide (PubChem CID 4279988) has the molecular formula C27H31Cl2FN4O2 and a molecular weight of 533.48 g/mol. Its IUPAC name is N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
PubChem CID4279988
Molecular FormulaC27H31Cl2FN4O2
Molecular Weight533.48 g/mol
Exact Mass532.18
IUPAC NameN-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C27H31Cl2FN4O2/c1-5-6-13-33(26(36)14-18-7-9-19(30)10-8-18)17-25(35)31-24-16-23(27(2,3)4)32-34(24)20-11-12-21(28)22(29)15-20/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,31,35)
InChIKeyISTYCUJTYZTMEA-UHFFFAOYSA-N
XLogP6.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(4-ethylphenyl)carbamoyl]amino]acetamide
CID 5029193
2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 42732714
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-pentylpropanamide
CID 42734872
2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 4541018
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 42733561
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbutanamide
CID 42732791
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 5225868
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetamide
CID 3952398
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 3884573
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
CID 5137834
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 42740947
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
CID 3872854

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide (CID 4279988) is N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is ISTYCUJTYZTMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2FN4O2/c1-5-6-13-33(26(36)14-18-7-9-19(30)10-8-18)17-25(35)31-24-16-23(27(2,3)4)32-34(24)20-11-12-21(28)22(29)15-20/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,31,35).
What are the key properties of N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide?
N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 533.48 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4279988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).