4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide

C14H10ClF6N3O2 — CID 171981833

IUPAC4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide
SMILESCc1[nH][nH]c(=O)c1C(NC(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10ClF6N3O2/c1-6-9(11(26)24-23-6)12(13(16,17)18,14(19,20)21)22-10(25)7-2-4-8(15)5-3-7/h2-5H,1H3,(H,22,25)(H2,23,24,26)
InChIKeyLTAAPAPZZDTWAA-UHFFFAOYSA-N
MW401.69 g/mol
LogP3.41
Rot. Bonds3

About 4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide

4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide (PubChem CID 171981833) has the molecular formula C14H10ClF6N3O2 and a molecular weight of 401.69 g/mol. Its IUPAC name is 4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide
PubChem CID171981833
Molecular FormulaC14H10ClF6N3O2
Molecular Weight401.69 g/mol
Exact Mass401.04
IUPAC Name4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide
SMILESCc1[nH][nH]c(=O)c1C(NC(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10ClF6N3O2/c1-6-9(11(26)24-23-6)12(13(16,17)18,14(19,20)21)22-10(25)7-2-4-8(15)5-3-7/h2-5H,1H3,(H,22,25)(H2,23,24,26)
InChIKeyLTAAPAPZZDTWAA-UHFFFAOYSA-N
XLogP3.41
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.69
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide (CID 171981833) is 4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide is Cc1[nH][nH]c(=O)c1C(NC(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide?
The InChIKey is LTAAPAPZZDTWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF6N3O2/c1-6-9(11(26)24-23-6)12(13(16,17)18,14(19,20)21)22-10(25)7-2-4-8(15)5-3-7/h2-5H,1H3,(H,22,25)(H2,23,24,26).
What are the key properties of 4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide?
4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide has a molecular weight of 401.69 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propan-2-yl]benzamide is sourced from PubChem (CID 171981833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).