N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C25H23ClF6N4O2 — CID 3953961

IUPACN-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23ClF6N4O2/c1-23(2,3)19-12-20(36(34-19)18-7-5-17(26)6-8-18)33-21(37)13-35(4)22(38)14-9-15(24(27,28)29)11-16(10-14)25(30,31)32/h5-12H,13H2,1-4H3,(H,33,37)
InChIKeyUCWJCFRZJHNHSY-UHFFFAOYSA-N
MW560.93 g/mol
LogP6.57
Rot. Bonds5

About N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 3953961) has the molecular formula C25H23ClF6N4O2 and a molecular weight of 560.93 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID3953961
Molecular FormulaC25H23ClF6N4O2
Molecular Weight560.93 g/mol
Exact Mass560.14
IUPAC NameN-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23ClF6N4O2/c1-23(2,3)19-12-20(36(34-19)18-7-5-17(26)6-8-18)33-21(37)13-35(4)22(38)14-9-15(24(27,28)29)11-16(10-14)25(30,31)32/h5-12H,13H2,1-4H3,(H,33,37)
InChIKeyUCWJCFRZJHNHSY-UHFFFAOYSA-N
XLogP6.57
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.93
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 3953961) is N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is UCWJCFRZJHNHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF6N4O2/c1-23(2,3)19-12-20(36(34-19)18-7-5-17(26)6-8-18)33-21(37)13-35(4)22(38)14-9-15(24(27,28)29)11-16(10-14)25(30,31)32/h5-12H,13H2,1-4H3,(H,33,37).
What are the key properties of N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 560.93 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 3953961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).