N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C16H14ClF4N3O — CID 1129688

IUPACN-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H14ClF4N3O/c17-11-7-9(5-6-12(11)18)22-14(25)8-24-13-4-2-1-3-10(13)15(23-24)16(19,20)21/h5-7H,1-4,8H2,(H,22,25)
InChIKeyBHTGXXWVTULFAG-UHFFFAOYSA-N
MW375.75 g/mol
LogP4.21
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 1129688) has the molecular formula C16H14ClF4N3O and a molecular weight of 375.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID1129688
Molecular FormulaC16H14ClF4N3O
Molecular Weight375.75 g/mol
Exact Mass375.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H14ClF4N3O/c17-11-7-9(5-6-12(11)18)22-14(25)8-24-13-4-2-1-3-10(13)15(23-24)16(19,20)21/h5-7H,1-4,8H2,(H,22,25)
InChIKeyBHTGXXWVTULFAG-UHFFFAOYSA-N
XLogP4.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.75
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-(3-fluorophenyl)acetamide
CID 46946660
N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-(3,5-difluorophenyl)propanamide
CID 87087838
(3-chloro-2-methylphenyl)[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]amine
CID 703700
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129678
N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-fluoroanilino)acetamide
CID 6905353
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 6906806
2-(2-chloro-6-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
CID 164609273
2-(2-chlorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
CID 164612300
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2,3-difluorophenyl)acetamide
CID 164613052
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,6-difluorophenyl)propanamide
CID 164613259
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(2,4-difluorophenyl)acetamide
CID 164614538
2-(3-chloro-4-fluorophenyl)-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]acetamide
CID 164616005

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 1129688) is N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is BHTGXXWVTULFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4N3O/c17-11-7-9(5-6-12(11)18)22-14(25)8-24-13-4-2-1-3-10(13)15(23-24)16(19,20)21/h5-7H,1-4,8H2,(H,22,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 375.75 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 1129688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).