2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide

C17H11ClF9N3O2 — CID 58542583

IUPAC2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)Cc1ccc(Cl)c(C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C17H11ClF9N3O2/c1-30-12(11(16(22,23)24)13(29-30)17(25,26)27)10(31)5-7-2-3-9(18)8(4-7)14(32)28-6-15(19,20)21/h2-4H,5-6H2,1H3,(H,28,32)
InChIKeySSHGPGSKSSFRNG-UHFFFAOYSA-N
MW495.73 g/mol
LogP4.83
Rot. Bonds5

About 2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide

2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 58542583) has the molecular formula C17H11ClF9N3O2 and a molecular weight of 495.73 g/mol. Its IUPAC name is 2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID58542583
Molecular FormulaC17H11ClF9N3O2
Molecular Weight495.73 g/mol
Exact Mass495.04
IUPAC Name2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)Cc1ccc(Cl)c(C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C17H11ClF9N3O2/c1-30-12(11(16(22,23)24)13(29-30)17(25,26)27)10(31)5-7-2-3-9(18)8(4-7)14(32)28-6-15(19,20)21/h2-4H,5-6H2,1H3,(H,28,32)
InChIKeySSHGPGSKSSFRNG-UHFFFAOYSA-N
XLogP4.83
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.73
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine
CID 160521072
2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid
CID 58542555
2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide
CID 58542557
tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate
CID 159157407
N-[4-chloro-3-[[1-(methylaminomethyl)cyclopropyl]carbamoyl]phenyl]-N,1-dimethyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
CID 163938571
2-chloro-5-sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107021740
2-chloro-5-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78780256
N-[4-chloro-3-(pyrimidin-2-ylmethylcarbamoyl)phenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 46219905
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
2-chloro-5-nitroso-N-(2,2,2-trifluoroethyl)benzamide
CID 174879581
2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide
CID 159057885
2,5-dichloro-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
CID 114917186

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 58542583) is 2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide is Cn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)Cc1ccc(Cl)c(C(=O)NCC(F)(F)F)c1.
What is the InChIKey of 2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is SSHGPGSKSSFRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF9N3O2/c1-30-12(11(16(22,23)24)13(29-30)17(25,26)27)10(31)5-7-2-3-9(18)8(4-7)14(32)28-6-15(19,20)21/h2-4H,5-6H2,1H3,(H,28,32).
What are the key properties of 2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide?
2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 495.73 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 58542583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).